GENERAL INFO

Title: 000094164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61967
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: -585.115509096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2058 0.2766 0.0584 0.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4564 -93.8680 -93.4203 -0.9931 -0.4715 0.5125

JOB |

Energies

Energy Value Units
SCF Done: -585.115491232 Eh
Zero-point correction 0.348132 Eh
Thermal correction to Energy 0.364530 Eh
Thermal correction to Enthalpy 0.365474 Eh
Thermal correction to Gibbs Free Energy 0.303664 Eh
Sum of electronic and zero-point Energies -584.767359 Eh
Sum of electronic and thermal Energies -584.750962 Eh
Sum of electronic and thermal Enthalpies -584.750017 Eh
Sum of electronic and thermal Free Energies -584.811828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2075 0.2809 0.0124 0.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4657 -93.6377 -93.6927 1.0372 -0.2096 -0.5516

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