GENERAL INFO

Title: 000140691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16
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: -352.056494686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0152 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9805 -57.3437 -57.2470 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -352.056494688 Eh
Zero-point correction 0.227630 Eh
Thermal correction to Energy 0.236476 Eh
Thermal correction to Enthalpy 0.237420 Eh
Thermal correction to Gibbs Free Energy 0.195205 Eh
Sum of electronic and zero-point Energies -351.828865 Eh
Sum of electronic and thermal Energies -351.820018 Eh
Sum of electronic and thermal Enthalpies -351.819074 Eh
Sum of electronic and thermal Free Energies -351.861290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0152 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9805 -57.3437 -57.2474 -0.0001 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License