GENERAL INFO

Title: 000136838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -311.550585097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.6792 0.0830 0.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3307 -45.6267 -50.6409 -0.0318 -0.0013 0.2115

JOB |

Energies

Energy Value Units
SCF Done: -311.550568671 Eh
Zero-point correction 0.176461 Eh
Thermal correction to Energy 0.183317 Eh
Thermal correction to Enthalpy 0.184261 Eh
Thermal correction to Gibbs Free Energy 0.145826 Eh
Sum of electronic and zero-point Energies -311.374108 Eh
Sum of electronic and thermal Energies -311.367252 Eh
Sum of electronic and thermal Enthalpies -311.366308 Eh
Sum of electronic and thermal Free Energies -311.404743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0253 -0.6779 0.0903 0.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3257 -45.6886 -50.6482 -0.1418 -0.0063 0.1738

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