GENERAL INFO

Title: 000136510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69550
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: -311.577722365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -0.4530 -0.1096 0.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9030 -49.2275 -49.8284 0.6889 0.8072 -1.2148

JOB |

Energies

Energy Value Units
SCF Done: -311.577724886 Eh
Zero-point correction 0.177431 Eh
Thermal correction to Energy 0.184437 Eh
Thermal correction to Enthalpy 0.185381 Eh
Thermal correction to Gibbs Free Energy 0.146710 Eh
Sum of electronic and zero-point Energies -311.400294 Eh
Sum of electronic and thermal Energies -311.393288 Eh
Sum of electronic and thermal Enthalpies -311.392344 Eh
Sum of electronic and thermal Free Energies -311.431015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 0.4532 -0.1083 0.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8145 -49.2976 -49.8694 0.6027 -0.7014 1.2611

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