GENERAL INFO

Title: 000021671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.293935414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0656 -0.2741 0.0173 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4465 -63.2799 -64.7755 -0.8282 0.4816 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -391.293934224 Eh
Zero-point correction 0.253415 Eh
Thermal correction to Energy 0.264925 Eh
Thermal correction to Enthalpy 0.265869 Eh
Thermal correction to Gibbs Free Energy 0.216683 Eh
Sum of electronic and zero-point Energies -391.040519 Eh
Sum of electronic and thermal Energies -391.029009 Eh
Sum of electronic and thermal Enthalpies -391.028065 Eh
Sum of electronic and thermal Free Energies -391.077251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 -0.2747 0.0170 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4448 -63.3059 -64.7705 -0.8460 0.4929 -0.2704

Report data Creative Commons License
This HTML file Creative Commons License