GENERAL INFO

Title: 000139444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71358
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: -311.561779869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2925 0.0000 -0.1149 0.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4775 -50.3250 -48.0594 -0.0001 1.1036 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -311.561789829 Eh
Zero-point correction 0.179367 Eh
Thermal correction to Energy 0.185372 Eh
Thermal correction to Enthalpy 0.186316 Eh
Thermal correction to Gibbs Free Energy 0.149820 Eh
Sum of electronic and zero-point Energies -311.382423 Eh
Sum of electronic and thermal Energies -311.376418 Eh
Sum of electronic and thermal Enthalpies -311.375474 Eh
Sum of electronic and thermal Free Energies -311.411970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 0.0000 -0.1111 0.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5259 -50.3249 -48.0321 0.0000 -1.0903 0.0000

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