GENERAL INFO

Title: 000142422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -273.479059155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4482 -0.7301 0.1425 0.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5747 -41.8186 -44.9297 0.9046 -0.5466 -1.3320

JOB |

Energies

Energy Value Units
SCF Done: -273.479069549 Eh
Zero-point correction 0.166463 Eh
Thermal correction to Energy 0.175664 Eh
Thermal correction to Enthalpy 0.176608 Eh
Thermal correction to Gibbs Free Energy 0.132760 Eh
Sum of electronic and zero-point Energies -273.312607 Eh
Sum of electronic and thermal Energies -273.303406 Eh
Sum of electronic and thermal Enthalpies -273.302462 Eh
Sum of electronic and thermal Free Energies -273.346310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 -0.7615 0.1374 0.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7795 -41.8168 -44.9421 0.5017 -0.4353 -1.3502

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