GENERAL INFO

Title: 000010876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6316
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: -495.383141259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2768 -0.3418 -0.0011 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8820 -57.0539 -60.4913 4.9369 -0.0315 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -495.383140309 Eh
Zero-point correction 0.114943 Eh
Thermal correction to Energy 0.123716 Eh
Thermal correction to Enthalpy 0.124660 Eh
Thermal correction to Gibbs Free Energy 0.080222 Eh
Sum of electronic and zero-point Energies -495.268198 Eh
Sum of electronic and thermal Energies -495.259424 Eh
Sum of electronic and thermal Enthalpies -495.258480 Eh
Sum of electronic and thermal Free Energies -495.302918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2716 -0.3882 0.0022 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1052 -57.2104 -60.4914 -4.8046 -0.0014 0.0030

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