GENERAL INFO

Title: 000185922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -349.545711383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 0.2365 0.0431 0.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9770 -55.4272 -55.1910 -0.7676 -1.8808 0.1227

JOB |

Energies

Energy Value Units
SCF Done: -349.545710580 Eh
Zero-point correction 0.176964 Eh
Thermal correction to Energy 0.187608 Eh
Thermal correction to Enthalpy 0.188552 Eh
Thermal correction to Gibbs Free Energy 0.140199 Eh
Sum of electronic and zero-point Energies -349.368747 Eh
Sum of electronic and thermal Energies -349.358103 Eh
Sum of electronic and thermal Enthalpies -349.357158 Eh
Sum of electronic and thermal Free Energies -349.405512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1103 0.2385 -0.0374 0.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0040 -55.4932 -55.1731 0.6516 -1.9782 -0.1079

Report data Creative Commons License
This HTML file Creative Commons License