GENERAL INFO

Title: 000012820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.033013732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4779 -4.0134 -1.5666 7.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0550 -69.3917 -77.8802 -7.1092 -0.7575 0.3657

JOB |

Energies

Energy Value Units
SCF Done: -649.032984322 Eh
Zero-point correction 0.173957 Eh
Thermal correction to Energy 0.187020 Eh
Thermal correction to Enthalpy 0.187964 Eh
Thermal correction to Gibbs Free Energy 0.134273 Eh
Sum of electronic and zero-point Energies -648.859027 Eh
Sum of electronic and thermal Energies -648.845964 Eh
Sum of electronic and thermal Enthalpies -648.845020 Eh
Sum of electronic and thermal Free Energies -648.898711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6167 -4.0912 0.0509 7.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4138 -67.9649 -77.7810 6.1658 -0.1545 0.0883

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