GENERAL INFO

Title: 000094365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61800
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: -495.392550145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1906 0.5304 -0.0010 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9091 -51.8420 -60.2053 -1.0390 0.0067 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -495.392551242 Eh
Zero-point correction 0.114577 Eh
Thermal correction to Energy 0.123394 Eh
Thermal correction to Enthalpy 0.124338 Eh
Thermal correction to Gibbs Free Energy 0.081019 Eh
Sum of electronic and zero-point Energies -495.277974 Eh
Sum of electronic and thermal Energies -495.269157 Eh
Sum of electronic and thermal Enthalpies -495.268213 Eh
Sum of electronic and thermal Free Energies -495.311532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1937 0.5112 -0.0010 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0628 -51.8489 -60.2054 -1.0491 0.0070 -0.0018

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