GENERAL INFO

Title: endothall_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375333
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: -687.267197709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -1.9278 0.3932 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2522 -71.7516 -80.3983 -7.0846 7.1621 10.1221

JOB |

Energies

Energy Value Units
SCF Done: -687.267197709 Eh
Zero-point correction 0.181025 Eh
Thermal correction to Energy 0.192248 Eh
Thermal correction to Enthalpy 0.193193 Eh
Thermal correction to Gibbs Free Energy 0.141880 Eh
Sum of electronic and zero-point Energies -687.086172 Eh
Sum of electronic and thermal Energies -687.074949 Eh
Sum of electronic and thermal Enthalpies -687.074005 Eh
Sum of electronic and thermal Free Energies -687.125318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -1.9278 0.3932 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2522 -71.7516 -80.3983 -7.0846 7.1621 10.1221

JOB |

Energies

Energy Value Units
SCF Done: -687.267197709 Eh

Energy Value Units
HF -687.2671977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -1.9278 0.3932 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2522 -71.7516 -80.3983 -7.0846 7.1621 10.1221

JOB |

Energies

Energy Value Units
SCF Done: -687.267197709 Eh

Energy Value Units
HF -687.2671977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -1.9278 0.3932 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2522 -71.7516 -80.3983 -7.0846 7.1621 10.1221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -687.310236654 Eh

Energy Value Units
HF -687.3102367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2564 -1.8794 0.2742 3.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4653 -71.4225 -79.9279 -6.9820 7.2326 9.9347

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