GENERAL INFO

Title: 000007139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3042
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: -688.280276033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1863 -3.4419 1.5714 4.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7297 -78.9894 -81.1914 -1.2804 -1.3655 5.1904

JOB |

Energies

Energy Value Units
SCF Done: -688.280280784 Eh
Zero-point correction 0.202399 Eh
Thermal correction to Energy 0.216885 Eh
Thermal correction to Enthalpy 0.217829 Eh
Thermal correction to Gibbs Free Energy 0.158474 Eh
Sum of electronic and zero-point Energies -688.077882 Eh
Sum of electronic and thermal Energies -688.063396 Eh
Sum of electronic and thermal Enthalpies -688.062452 Eh
Sum of electronic and thermal Free Energies -688.121807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3058 -3.4633 1.3365 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6076 -79.2070 -80.8038 -1.3776 -0.9907 5.4353

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