GENERAL INFO

Title: 000089159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.326723789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 -4.7924 2.6489 5.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6070 -84.9956 -91.8200 -4.1106 13.5067 6.9200

JOB |

Energies

Energy Value Units
SCF Done: -726.326715923 Eh
Zero-point correction 0.206900 Eh
Thermal correction to Energy 0.222311 Eh
Thermal correction to Enthalpy 0.223255 Eh
Thermal correction to Gibbs Free Energy 0.160928 Eh
Sum of electronic and zero-point Energies -726.119816 Eh
Sum of electronic and thermal Energies -726.104405 Eh
Sum of electronic and thermal Enthalpies -726.103461 Eh
Sum of electronic and thermal Free Energies -726.165788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -5.3402 1.2138 5.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4344 -88.9395 -88.0457 -7.5970 11.4492 7.4966

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