GENERAL INFO

Title: 000156015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.600651505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3589 -1.8986 0.0000 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1003 -51.5081 -62.0957 1.3575 -0.0014 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -496.600652900 Eh
Zero-point correction 0.136609 Eh
Thermal correction to Energy 0.146529 Eh
Thermal correction to Enthalpy 0.147473 Eh
Thermal correction to Gibbs Free Energy 0.102281 Eh
Sum of electronic and zero-point Energies -496.464044 Eh
Sum of electronic and thermal Energies -496.454124 Eh
Sum of electronic and thermal Enthalpies -496.453180 Eh
Sum of electronic and thermal Free Energies -496.498372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3433 -1.9179 0.0008 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1627 -51.3855 -62.0956 -1.4136 0.0014 0.0000

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