GENERAL INFO

Title: 000010534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7541
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: -585.121148924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2062 0.3903 0.4936 0.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5887 -94.7860 -94.6787 -3.5619 -0.3881 -0.7588

JOB |

Energies

Energy Value Units
SCF Done: -585.121158798 Eh
Zero-point correction 0.348492 Eh
Thermal correction to Energy 0.364884 Eh
Thermal correction to Enthalpy 0.365828 Eh
Thermal correction to Gibbs Free Energy 0.303397 Eh
Sum of electronic and zero-point Energies -584.772667 Eh
Sum of electronic and thermal Energies -584.756275 Eh
Sum of electronic and thermal Enthalpies -584.755331 Eh
Sum of electronic and thermal Free Energies -584.817761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 -0.2733 -0.5671 0.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6050 -94.4623 -95.0047 3.3964 1.2126 -0.6918

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