GENERAL INFO

Title: 000177602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105039
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: -585.103822556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2753 -0.2630 -0.1910 0.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2247 -91.4854 -92.2506 -0.8449 -1.8277 -0.4641

JOB |

Energies

Energy Value Units
SCF Done: -585.103853214 Eh
Zero-point correction 0.346969 Eh
Thermal correction to Energy 0.364250 Eh
Thermal correction to Enthalpy 0.365194 Eh
Thermal correction to Gibbs Free Energy 0.303385 Eh
Sum of electronic and zero-point Energies -584.756885 Eh
Sum of electronic and thermal Energies -584.739604 Eh
Sum of electronic and thermal Enthalpies -584.738659 Eh
Sum of electronic and thermal Free Energies -584.800468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2734 -0.2732 -0.1796 0.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1023 -91.4057 -92.4660 -0.6721 -1.9457 -0.4118

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