GENERAL INFO

Title: 000111091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109006
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: -273.476448371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1204 0.2037 0.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7249 -45.3779 -42.1650 0.0001 0.0001 -0.3783

JOB |

Energies

Energy Value Units
SCF Done: -273.476444873 Eh
Zero-point correction 0.169370 Eh
Thermal correction to Energy 0.176919 Eh
Thermal correction to Enthalpy 0.177863 Eh
Thermal correction to Gibbs Free Energy 0.137310 Eh
Sum of electronic and zero-point Energies -273.307075 Eh
Sum of electronic and thermal Energies -273.299526 Eh
Sum of electronic and thermal Enthalpies -273.298582 Eh
Sum of electronic and thermal Free Energies -273.339135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1191 0.2045 0.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7250 -45.3748 -42.1633 0.0001 -0.0001 0.3983

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