GENERAL INFO

Title: 000137207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71180
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: -311.521203193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.6485 0.0000 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6646 -53.2544 -49.4766 -0.0003 -0.4063 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -311.521204587 Eh
Zero-point correction 0.176533 Eh
Thermal correction to Energy 0.184494 Eh
Thermal correction to Enthalpy 0.185438 Eh
Thermal correction to Gibbs Free Energy 0.144613 Eh
Sum of electronic and zero-point Energies -311.344672 Eh
Sum of electronic and thermal Energies -311.336710 Eh
Sum of electronic and thermal Enthalpies -311.335766 Eh
Sum of electronic and thermal Free Energies -311.376591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.6485 0.0000 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6708 -53.6814 -49.4702 -0.0002 0.4489 0.0000

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