GENERAL INFO

Title: 000052847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -773.504895403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6199 -0.4556 -0.0281 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4904 -108.3723 -112.3544 4.5812 1.5484 -7.0890

JOB |

Energies

Energy Value Units
SCF Done: -773.504857755 Eh
Zero-point correction 0.362938 Eh
Thermal correction to Energy 0.382444 Eh
Thermal correction to Enthalpy 0.383388 Eh
Thermal correction to Gibbs Free Energy 0.312043 Eh
Sum of electronic and zero-point Energies -773.141919 Eh
Sum of electronic and thermal Energies -773.122414 Eh
Sum of electronic and thermal Enthalpies -773.121470 Eh
Sum of electronic and thermal Free Energies -773.192815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6388 -0.3688 -0.1103 1.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2574 -113.7039 -107.4160 -3.7662 -0.0176 6.6545

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