GENERAL INFO

Title: 000085892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10
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: -386.494841788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7483 0.2122 0.1196 0.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6070 -54.0875 -61.7396 -0.3766 1.7266 -1.1109

JOB |

Energies

Energy Value Units
SCF Done: -386.494841705 Eh
Zero-point correction 0.166849 Eh
Thermal correction to Energy 0.174228 Eh
Thermal correction to Enthalpy 0.175172 Eh
Thermal correction to Gibbs Free Energy 0.135093 Eh
Sum of electronic and zero-point Energies -386.327993 Eh
Sum of electronic and thermal Energies -386.320614 Eh
Sum of electronic and thermal Enthalpies -386.319670 Eh
Sum of electronic and thermal Free Energies -386.359749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7544 0.1944 -0.1112 0.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6445 -54.0135 -61.8673 0.4774 1.5253 0.8908

Report data Creative Commons License
This HTML file Creative Commons License