GENERAL INFO

Title: 000015439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12435
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: -391.249624327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.3603 -0.0568 0.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5151 -62.1843 -65.6119 -0.2451 -1.6884 -0.5661

JOB |

Energies

Energy Value Units
SCF Done: -391.249690150 Eh
Zero-point correction 0.250716 Eh
Thermal correction to Energy 0.263738 Eh
Thermal correction to Enthalpy 0.264682 Eh
Thermal correction to Gibbs Free Energy 0.209592 Eh
Sum of electronic and zero-point Energies -390.998975 Eh
Sum of electronic and thermal Energies -390.985952 Eh
Sum of electronic and thermal Enthalpies -390.985008 Eh
Sum of electronic and thermal Free Energies -391.040098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0178 -0.3643 0.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5142 -65.6943 -62.1031 -1.7071 -0.0806 -0.1912

Report data Creative Commons License
This HTML file Creative Commons License