GENERAL INFO

Title: 000070359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47155
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: -585.175888806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2151 0.2876 -0.0001 0.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7655 -90.7379 -98.1817 -1.0297 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -585.175883822 Eh
Zero-point correction 0.346939 Eh
Thermal correction to Energy 0.364003 Eh
Thermal correction to Enthalpy 0.364948 Eh
Thermal correction to Gibbs Free Energy 0.302265 Eh
Sum of electronic and zero-point Energies -584.828944 Eh
Sum of electronic and thermal Energies -584.811880 Eh
Sum of electronic and thermal Enthalpies -584.810936 Eh
Sum of electronic and thermal Free Energies -584.873618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2003 0.2986 0.0001 0.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8843 -90.6655 -98.1817 1.1059 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License