GENERAL INFO

Title: 000139991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -647.813125205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2459 -0.1544 0.4951 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7866 -59.3898 -74.0921 -0.8004 1.1492 0.4622

JOB |

Energies

Energy Value Units
SCF Done: -647.813096164 Eh
Zero-point correction 0.153212 Eh
Thermal correction to Energy 0.164302 Eh
Thermal correction to Enthalpy 0.165246 Eh
Thermal correction to Gibbs Free Energy 0.114933 Eh
Sum of electronic and zero-point Energies -647.659885 Eh
Sum of electronic and thermal Energies -647.648794 Eh
Sum of electronic and thermal Enthalpies -647.647850 Eh
Sum of electronic and thermal Free Energies -647.698164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 3.2651 0.3159 3.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4269 -80.6991 -73.9697 1.1398 0.5496 -0.7131

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