GENERAL INFO

Title: 000121557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -807.208566480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2394 -0.8603 -1.7930 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2260 -94.1888 -104.2118 -3.1937 0.0191 -1.3068

JOB |

Energies

Energy Value Units
SCF Done: -807.208573698 Eh
Zero-point correction 0.308564 Eh
Thermal correction to Energy 0.327796 Eh
Thermal correction to Enthalpy 0.328740 Eh
Thermal correction to Gibbs Free Energy 0.258952 Eh
Sum of electronic and zero-point Energies -806.900009 Eh
Sum of electronic and thermal Energies -806.880778 Eh
Sum of electronic and thermal Enthalpies -806.879834 Eh
Sum of electronic and thermal Free Energies -806.949621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2484 -1.0294 1.6847 3.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7630 -94.2128 -104.7053 2.2248 0.0655 2.0014

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