GENERAL INFO

Title: 000007696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -844.075335768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2877 1.0657 -1.4391 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7852 -109.0453 -109.6183 -10.6923 11.8393 -0.6660

JOB |

Energies

Energy Value Units
SCF Done: -844.075314988 Eh
Zero-point correction 0.291436 Eh
Thermal correction to Energy 0.310714 Eh
Thermal correction to Enthalpy 0.311658 Eh
Thermal correction to Gibbs Free Energy 0.239415 Eh
Sum of electronic and zero-point Energies -843.783879 Eh
Sum of electronic and thermal Energies -843.764601 Eh
Sum of electronic and thermal Enthalpies -843.763657 Eh
Sum of electronic and thermal Free Energies -843.835900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2784 1.1241 -1.4091 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8954 -109.6658 -109.4400 -9.3118 12.4207 -0.3621

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