GENERAL INFO

Title: endothall_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375334
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -687.267877658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 1.1499 1.9410 2.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5568 -75.2939 -87.1685 1.8515 8.5571 3.9964

JOB |

Energies

Energy Value Units
SCF Done: -687.267877658 Eh
Zero-point correction 0.181127 Eh
Thermal correction to Energy 0.192310 Eh
Thermal correction to Enthalpy 0.193254 Eh
Thermal correction to Gibbs Free Energy 0.142110 Eh
Sum of electronic and zero-point Energies -687.086751 Eh
Sum of electronic and thermal Energies -687.075567 Eh
Sum of electronic and thermal Enthalpies -687.074623 Eh
Sum of electronic and thermal Free Energies -687.125768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 1.1499 1.9410 2.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5568 -75.2939 -87.1685 1.8515 8.5571 3.9964

JOB |

Energies

Energy Value Units
SCF Done: -687.267877658 Eh

Energy Value Units
HF -687.2678777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 1.1499 1.9410 2.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5568 -75.2939 -87.1685 1.8515 8.5571 3.9964

JOB |

Energies

Energy Value Units
SCF Done: -687.267877658 Eh

Energy Value Units
HF -687.2678777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 1.1499 1.9410 2.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5568 -75.2939 -87.1685 1.8515 8.5571 3.9964

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -687.310937098 Eh

Energy Value Units
HF -687.3109371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6173 1.2447 1.8413 2.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7032 -75.1471 -86.5219 1.9419 8.7789 3.9182

Report data Creative Commons License
This HTML file Creative Commons License