GENERAL INFO

Title: 000142092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.654357996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 -0.0002 -0.3393 0.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9473 -55.7874 -62.3571 0.0005 0.9979 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -387.654377080 Eh
Zero-point correction 0.187866 Eh
Thermal correction to Energy 0.196218 Eh
Thermal correction to Enthalpy 0.197163 Eh
Thermal correction to Gibbs Free Energy 0.155165 Eh
Sum of electronic and zero-point Energies -387.466511 Eh
Sum of electronic and thermal Energies -387.458159 Eh
Sum of electronic and thermal Enthalpies -387.457215 Eh
Sum of electronic and thermal Free Energies -387.499212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7607 0.0000 -0.3157 0.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0364 -55.7866 -62.3161 0.0001 -1.1368 0.0009

Report data Creative Commons License
This HTML file Creative Commons License