GENERAL INFO

Title: 000179421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.127484043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1054 0.4620 0.5152 0.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0340 -94.3778 -93.3840 -1.6592 1.4761 -0.9254

JOB |

Energies

Energy Value Units
SCF Done: -585.127494351 Eh
Zero-point correction 0.349314 Eh
Thermal correction to Energy 0.364929 Eh
Thermal correction to Enthalpy 0.365873 Eh
Thermal correction to Gibbs Free Energy 0.308478 Eh
Sum of electronic and zero-point Energies -584.778180 Eh
Sum of electronic and thermal Energies -584.762565 Eh
Sum of electronic and thermal Enthalpies -584.761621 Eh
Sum of electronic and thermal Free Energies -584.819016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1018 -0.1227 -0.6818 0.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0706 -93.2416 -94.4933 2.1801 -0.3834 -0.8617

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