GENERAL INFO

Title: endothall_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375337
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

JOB |

Energies

Energy Value Units
SCF Done: -687.241396287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1765 -1.0393 -0.2427 2.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2765 -71.4484 -80.3279 -4.8412 1.9878 5.5057

JOB |

Energies

Energy Value Units
SCF Done: -687.241396287 Eh
Zero-point correction 0.182434 Eh
Thermal correction to Energy 0.193481 Eh
Thermal correction to Enthalpy 0.194426 Eh
Thermal correction to Gibbs Free Energy 0.143912 Eh
Sum of electronic and zero-point Energies -687.058962 Eh
Sum of electronic and thermal Energies -687.047915 Eh
Sum of electronic and thermal Enthalpies -687.046971 Eh
Sum of electronic and thermal Free Energies -687.097484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1765 -1.0393 -0.2427 2.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2765 -71.4484 -80.3279 -4.8412 1.9878 5.5057

JOB |

Energies

Energy Value Units
SCF Done: -687.241396287 Eh

Energy Value Units
HF -687.2413963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1765 -1.0393 -0.2427 2.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2765 -71.4484 -80.3279 -4.8412 1.9878 5.5057

JOB |

Energies

Energy Value Units
SCF Done: -687.241396287 Eh

Energy Value Units
HF -687.2413963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1765 -1.0393 -0.2427 2.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2765 -71.4484 -80.3279 -4.8412 1.9878 5.5057

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -687.286688009 Eh

Energy Value Units
HF -687.286688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1732 -1.0070 -0.3523 2.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4300 -71.1361 -79.8271 -4.6746 2.0272 5.4257

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