GENERAL INFO

Title: 000104531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.532479161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3499 3.7554 1.0765 4.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9790 -82.9891 -79.5102 -2.9582 -0.8703 -1.6948

JOB |

Energies

Energy Value Units
SCF Done: -542.532454108 Eh
Zero-point correction 0.266433 Eh
Thermal correction to Energy 0.281055 Eh
Thermal correction to Enthalpy 0.281999 Eh
Thermal correction to Gibbs Free Energy 0.225193 Eh
Sum of electronic and zero-point Energies -542.266021 Eh
Sum of electronic and thermal Energies -542.251399 Eh
Sum of electronic and thermal Enthalpies -542.250455 Eh
Sum of electronic and thermal Free Energies -542.307261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2528 3.8616 -0.8923 4.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1504 -83.4396 -79.2936 3.2034 -0.6726 1.4241

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