GENERAL INFO

Title: 000101945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82370
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: -311.536408522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5878 0.6305 -0.0085 0.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2036 -51.0128 -45.3449 2.9198 -0.5354 0.6237

JOB |

Energies

Energy Value Units
SCF Done: -311.536400458 Eh
Zero-point correction 0.171793 Eh
Thermal correction to Energy 0.181454 Eh
Thermal correction to Enthalpy 0.182398 Eh
Thermal correction to Gibbs Free Energy 0.135967 Eh
Sum of electronic and zero-point Energies -311.364607 Eh
Sum of electronic and thermal Energies -311.354946 Eh
Sum of electronic and thermal Enthalpies -311.354002 Eh
Sum of electronic and thermal Free Energies -311.400434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5779 -0.6388 0.0296 0.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3120 -50.8466 -45.4356 -2.8387 0.7839 0.9109

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