GENERAL INFO

Title: 000137508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70955
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: -390.074054625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3934 -60.7168 -65.7662 0.0000 -0.0002 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -390.074054614 Eh
Zero-point correction 0.228827 Eh
Thermal correction to Energy 0.240079 Eh
Thermal correction to Enthalpy 0.241023 Eh
Thermal correction to Gibbs Free Energy 0.193016 Eh
Sum of electronic and zero-point Energies -389.845227 Eh
Sum of electronic and thermal Energies -389.833976 Eh
Sum of electronic and thermal Enthalpies -389.833031 Eh
Sum of electronic and thermal Free Energies -389.881039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3933 -65.7662 -60.7168 0.0000 0.0000 0.0007

Report data Creative Commons License
This HTML file Creative Commons License