GENERAL INFO

Title: 000139869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74126
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: -349.613778163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -0.2771 -0.2856 0.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5266 -50.8843 -55.4044 -0.6916 -0.8573 0.0204

JOB |

Energies

Energy Value Units
SCF Done: -349.613767957 Eh
Zero-point correction 0.183874 Eh
Thermal correction to Energy 0.191199 Eh
Thermal correction to Enthalpy 0.192144 Eh
Thermal correction to Gibbs Free Energy 0.152585 Eh
Sum of electronic and zero-point Energies -349.429894 Eh
Sum of electronic and thermal Energies -349.422568 Eh
Sum of electronic and thermal Enthalpies -349.421624 Eh
Sum of electronic and thermal Free Energies -349.461183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1345 -0.2456 -0.2850 0.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4667 -53.0300 -55.3549 -1.9573 -0.7323 -0.5245

Report data Creative Commons License
This HTML file Creative Commons License