GENERAL INFO

Title: 000079661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.242082089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6943 2.1862 2.9740 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7247 -71.9342 -82.9061 9.5401 -7.1416 -2.2109

JOB |

Energies

Energy Value Units
SCF Done: -688.242107435 Eh
Zero-point correction 0.201398 Eh
Thermal correction to Energy 0.216102 Eh
Thermal correction to Enthalpy 0.217047 Eh
Thermal correction to Gibbs Free Energy 0.158216 Eh
Sum of electronic and zero-point Energies -688.040710 Eh
Sum of electronic and thermal Energies -688.026005 Eh
Sum of electronic and thermal Enthalpies -688.025061 Eh
Sum of electronic and thermal Free Energies -688.083891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7263 -2.6468 2.5007 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1761 -72.9034 -84.1153 10.5212 8.1623 1.7087

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