GENERAL INFO

Title: 000230418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -650.251004748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0946 1.2821 -1.3487 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9591 -73.6473 -79.0888 -3.7952 0.8018 6.4026

JOB |

Energies

Energy Value Units
SCF Done: -650.251011805 Eh
Zero-point correction 0.197825 Eh
Thermal correction to Energy 0.211087 Eh
Thermal correction to Enthalpy 0.212031 Eh
Thermal correction to Gibbs Free Energy 0.156021 Eh
Sum of electronic and zero-point Energies -650.053187 Eh
Sum of electronic and thermal Energies -650.039925 Eh
Sum of electronic and thermal Enthalpies -650.038981 Eh
Sum of electronic and thermal Free Energies -650.094990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0456 -1.3023 1.4031 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7745 -73.4534 -79.6146 3.6882 -0.7514 6.2252

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