GENERAL INFO

Title: 000151903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.778174479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0773 2.1099 0.2855 2.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4974 -80.7076 -92.5753 0.2236 -0.6509 -0.1821

JOB |

Energies

Energy Value Units
SCF Done: -655.778164160 Eh
Zero-point correction 0.278070 Eh
Thermal correction to Energy 0.293881 Eh
Thermal correction to Enthalpy 0.294826 Eh
Thermal correction to Gibbs Free Energy 0.235986 Eh
Sum of electronic and zero-point Energies -655.500094 Eh
Sum of electronic and thermal Energies -655.484283 Eh
Sum of electronic and thermal Enthalpies -655.483339 Eh
Sum of electronic and thermal Free Energies -655.542179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0893 -2.1010 0.2630 2.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7620 -80.5861 -92.5466 0.2045 0.6789 0.5103

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