GENERAL INFO

Title: 000017795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11474
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: -390.109212688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 0.0000 -0.0612 0.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8084 -62.9109 -61.7190 -0.0001 -0.4310 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -390.109219213 Eh
Zero-point correction 0.237356 Eh
Thermal correction to Energy 0.245223 Eh
Thermal correction to Enthalpy 0.246167 Eh
Thermal correction to Gibbs Free Energy 0.205291 Eh
Sum of electronic and zero-point Energies -389.871863 Eh
Sum of electronic and thermal Energies -389.863996 Eh
Sum of electronic and thermal Enthalpies -389.863052 Eh
Sum of electronic and thermal Free Energies -389.903929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0307 0.0000 -0.0610 0.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8155 -62.9108 -61.7110 0.0000 -0.4205 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License