GENERAL INFO

Title: 000085778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.224184982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3850 1.9839 0.8712 2.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1041 -106.0128 -95.7649 6.5253 1.5885 -2.4881

JOB |

Energies

Energy Value Units
SCF Done: -660.224112063 Eh
Zero-point correction 0.351732 Eh
Thermal correction to Energy 0.369343 Eh
Thermal correction to Enthalpy 0.370287 Eh
Thermal correction to Gibbs Free Energy 0.306999 Eh
Sum of electronic and zero-point Energies -659.872380 Eh
Sum of electronic and thermal Energies -659.854769 Eh
Sum of electronic and thermal Enthalpies -659.853825 Eh
Sum of electronic and thermal Free Energies -659.917113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5603 1.8787 -0.8047 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2410 -104.9773 -95.6600 -6.8870 1.5591 2.0846

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