GENERAL INFO

Title: 000080048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50912
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: -585.113684400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2976 0.2286 -0.3442 0.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5031 -92.5317 -95.4174 1.1822 -0.8815 -1.8041

JOB |

Energies

Energy Value Units
SCF Done: -585.113659182 Eh
Zero-point correction 0.345126 Eh
Thermal correction to Energy 0.363248 Eh
Thermal correction to Enthalpy 0.364192 Eh
Thermal correction to Gibbs Free Energy 0.299760 Eh
Sum of electronic and zero-point Energies -584.768533 Eh
Sum of electronic and thermal Energies -584.750411 Eh
Sum of electronic and thermal Enthalpies -584.749467 Eh
Sum of electronic and thermal Free Energies -584.813899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2971 -0.2505 -0.3280 0.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5396 -92.1747 -95.7236 1.3234 0.6542 1.5400

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