GENERAL INFO

Title: 000136786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69309
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: -273.490463330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 0.0050 0.0054 0.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7325 -44.9837 -44.9814 0.0085 0.0091 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -273.490457077 Eh
Zero-point correction 0.165607 Eh
Thermal correction to Energy 0.175397 Eh
Thermal correction to Enthalpy 0.176341 Eh
Thermal correction to Gibbs Free Energy 0.130938 Eh
Sum of electronic and zero-point Energies -273.324850 Eh
Sum of electronic and thermal Energies -273.315060 Eh
Sum of electronic and thermal Enthalpies -273.314116 Eh
Sum of electronic and thermal Free Energies -273.359519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 0.0058 -0.0040 0.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7127 -44.9812 -44.9841 0.0060 -0.0048 -0.0001

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