GENERAL INFO

Title: 000268227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.892563888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1895 0.7436 0.1439 0.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4926 -78.1674 -73.3456 7.8539 3.1352 -2.7361

JOB |

Energies

Energy Value Units
SCF Done: -647.892541410 Eh
Zero-point correction 0.153804 Eh
Thermal correction to Energy 0.165552 Eh
Thermal correction to Enthalpy 0.166496 Eh
Thermal correction to Gibbs Free Energy 0.113257 Eh
Sum of electronic and zero-point Energies -647.738737 Eh
Sum of electronic and thermal Energies -647.726990 Eh
Sum of electronic and thermal Enthalpies -647.726046 Eh
Sum of electronic and thermal Free Energies -647.779284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2541 0.7382 0.0007 0.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0426 -77.5140 -72.5141 -9.4859 1.6223 1.5148

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