GENERAL INFO

Title: 000010583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7514
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: -585.096708762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 0.1416 0.6860 0.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6179 -95.0159 -94.0843 -0.1985 -0.3908 0.5813

JOB |

Energies

Energy Value Units
SCF Done: -585.096737962 Eh
Zero-point correction 0.346566 Eh
Thermal correction to Energy 0.363568 Eh
Thermal correction to Enthalpy 0.364512 Eh
Thermal correction to Gibbs Free Energy 0.302955 Eh
Sum of electronic and zero-point Energies -584.750172 Eh
Sum of electronic and thermal Energies -584.733170 Eh
Sum of electronic and thermal Enthalpies -584.732226 Eh
Sum of electronic and thermal Free Energies -584.793783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1288 0.3103 -0.6269 0.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6122 -94.6578 -94.4372 0.2916 -0.3438 -0.7451

Report data Creative Commons License
This HTML file Creative Commons License