GENERAL INFO

Title: 000074038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 3
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: -495.365719566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7595 -1.1599 0.9278 2.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3356 -64.2108 -58.3115 1.9674 -4.0514 2.9815

JOB |

Energies

Energy Value Units
SCF Done: -495.365747301 Eh
Zero-point correction 0.113418 Eh
Thermal correction to Energy 0.122749 Eh
Thermal correction to Enthalpy 0.123693 Eh
Thermal correction to Gibbs Free Energy 0.077690 Eh
Sum of electronic and zero-point Energies -495.252329 Eh
Sum of electronic and thermal Energies -495.242999 Eh
Sum of electronic and thermal Enthalpies -495.242054 Eh
Sum of electronic and thermal Free Energies -495.288057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8252 1.4042 0.0089 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7648 -65.7992 -57.5718 -2.7911 0.0389 -0.0030

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