GENERAL INFO

Title: 000015513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11751
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: -647.884625334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9442 0.3417 -0.0001 1.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6738 -76.2846 -75.7948 16.4657 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -647.884620662 Eh
Zero-point correction 0.153454 Eh
Thermal correction to Energy 0.165489 Eh
Thermal correction to Enthalpy 0.166433 Eh
Thermal correction to Gibbs Free Energy 0.114156 Eh
Sum of electronic and zero-point Energies -647.731167 Eh
Sum of electronic and thermal Energies -647.719131 Eh
Sum of electronic and thermal Enthalpies -647.718187 Eh
Sum of electronic and thermal Free Energies -647.770465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9518 -0.3197 0.0001 1.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0111 -77.0480 -75.7948 -16.0821 0.0004 -0.0004

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