GENERAL INFO

Title: 000012363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12816
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: -273.526433728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3561 0.0006 0.0000 0.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8786 -42.4427 -45.4680 0.0021 0.0016 0.8750

JOB |

Energies

Energy Value Units
SCF Done: -273.526422011 Eh
Zero-point correction 0.171811 Eh
Thermal correction to Energy 0.178610 Eh
Thermal correction to Enthalpy 0.179554 Eh
Thermal correction to Gibbs Free Energy 0.141452 Eh
Sum of electronic and zero-point Energies -273.354611 Eh
Sum of electronic and thermal Energies -273.347812 Eh
Sum of electronic and thermal Enthalpies -273.346868 Eh
Sum of electronic and thermal Free Energies -273.384970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -0.0002 0.0000 0.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9184 -42.4261 -45.4848 -0.0008 -0.0008 0.8453

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