GENERAL INFO

Title: 000076146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47474
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: -495.351933062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5865 -1.0570 -0.7954 2.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4452 -57.3073 -58.4441 11.2459 3.1343 -2.2595

JOB |

Energies

Energy Value Units
SCF Done: -495.351938077 Eh
Zero-point correction 0.113989 Eh
Thermal correction to Energy 0.123146 Eh
Thermal correction to Enthalpy 0.124090 Eh
Thermal correction to Gibbs Free Energy 0.079199 Eh
Sum of electronic and zero-point Energies -495.237949 Eh
Sum of electronic and thermal Energies -495.228792 Eh
Sum of electronic and thermal Enthalpies -495.227848 Eh
Sum of electronic and thermal Free Energies -495.272739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5968 1.3024 0.0244 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7123 -58.9214 -57.3532 11.6983 -0.0522 0.0144

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