GENERAL INFO

Title: 000061403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.936554220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -1.8462 -1.5347 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9060 -88.5188 -89.1233 0.1551 -4.1679 3.4175

JOB |

Energies

Energy Value Units
SCF Done: -656.936487110 Eh
Zero-point correction 0.300734 Eh
Thermal correction to Energy 0.317490 Eh
Thermal correction to Enthalpy 0.318434 Eh
Thermal correction to Gibbs Free Energy 0.251574 Eh
Sum of electronic and zero-point Energies -656.635753 Eh
Sum of electronic and thermal Energies -656.618997 Eh
Sum of electronic and thermal Enthalpies -656.618053 Eh
Sum of electronic and thermal Free Energies -656.684913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5696 -0.5793 -2.3242 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7007 -91.9647 -86.0051 3.5093 1.3708 2.0098

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