GENERAL INFO

Title: 000110989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.870247386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 -0.2405 0.0210 0.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0256 -58.3355 -62.2284 -0.5817 0.5177 0.4645

JOB |

Energies

Energy Value Units
SCF Done: -388.870079863 Eh
Zero-point correction 0.210324 Eh
Thermal correction to Energy 0.219445 Eh
Thermal correction to Enthalpy 0.220389 Eh
Thermal correction to Gibbs Free Energy 0.176253 Eh
Sum of electronic and zero-point Energies -388.659756 Eh
Sum of electronic and thermal Energies -388.650635 Eh
Sum of electronic and thermal Enthalpies -388.649690 Eh
Sum of electronic and thermal Free Energies -388.693827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1425 0.2210 -0.0247 0.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7803 -58.5496 -62.2458 0.9584 -0.4620 0.4676

Report data Creative Commons License
This HTML file Creative Commons License