GENERAL INFO

Title: 000140280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -390.118260708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0003 -0.1938 0.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6786 -62.6807 -61.6533 0.0011 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -390.118233835 Eh
Zero-point correction 0.237244 Eh
Thermal correction to Energy 0.245145 Eh
Thermal correction to Enthalpy 0.246089 Eh
Thermal correction to Gibbs Free Energy 0.205186 Eh
Sum of electronic and zero-point Energies -389.880990 Eh
Sum of electronic and thermal Energies -389.873089 Eh
Sum of electronic and thermal Enthalpies -389.872145 Eh
Sum of electronic and thermal Free Energies -389.913048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0019 0.1938 0.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6814 -62.6786 -61.6445 -0.0005 0.0002 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License