GENERAL INFO

Title: 000202574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121202
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: -349.633783658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 0.2530 0.1005 1.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5429 -52.2661 -55.9597 0.1994 -1.4321 1.3872

JOB |

Energies

Energy Value Units
SCF Done: -349.633786055 Eh
Zero-point correction 0.183410 Eh
Thermal correction to Energy 0.190877 Eh
Thermal correction to Enthalpy 0.191821 Eh
Thermal correction to Gibbs Free Energy 0.151816 Eh
Sum of electronic and zero-point Energies -349.450376 Eh
Sum of electronic and thermal Energies -349.442909 Eh
Sum of electronic and thermal Enthalpies -349.441965 Eh
Sum of electronic and thermal Free Energies -349.481970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0905 -0.2635 0.0887 1.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7243 -52.2497 -56.0096 0.2282 1.4082 -1.3642

Report data Creative Commons License
This HTML file Creative Commons License