GENERAL INFO

Title: 000006949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3225
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: -585.137479514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1637 -0.1101 0.0068 0.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5702 -91.5420 -93.9179 0.0126 0.3594 -1.1033

JOB |

Energies

Energy Value Units
SCF Done: -585.137478015 Eh
Zero-point correction 0.348974 Eh
Thermal correction to Energy 0.365626 Eh
Thermal correction to Enthalpy 0.366570 Eh
Thermal correction to Gibbs Free Energy 0.305391 Eh
Sum of electronic and zero-point Energies -584.788504 Eh
Sum of electronic and thermal Energies -584.771852 Eh
Sum of electronic and thermal Enthalpies -584.770908 Eh
Sum of electronic and thermal Free Energies -584.832087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1638 0.1100 0.0089 0.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5607 -91.5229 -93.9506 -0.0127 -0.3283 1.0841

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