GENERAL INFO

Title: 000099917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63121
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: -495.334504417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1697 0.8669 0.5117 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4827 -53.1282 -59.0485 9.7668 -2.6871 -4.6666

JOB |

Energies

Energy Value Units
SCF Done: -495.334530294 Eh
Zero-point correction 0.113552 Eh
Thermal correction to Energy 0.122478 Eh
Thermal correction to Enthalpy 0.123422 Eh
Thermal correction to Gibbs Free Energy 0.079368 Eh
Sum of electronic and zero-point Energies -495.220978 Eh
Sum of electronic and thermal Energies -495.212052 Eh
Sum of electronic and thermal Enthalpies -495.211108 Eh
Sum of electronic and thermal Free Energies -495.255162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2340 0.7522 -0.5414 1.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8359 -54.6958 -59.4483 -10.9181 -2.9900 4.3359

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