GENERAL INFO

Title: 000143060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75909
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: -273.490756866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0397 0.0997 -0.1400 0.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4200 -44.6790 -44.6475 -1.8714 0.7399 -0.3246

JOB |

Energies

Energy Value Units
SCF Done: -273.490757357 Eh
Zero-point correction 0.166320 Eh
Thermal correction to Energy 0.175087 Eh
Thermal correction to Enthalpy 0.176031 Eh
Thermal correction to Gibbs Free Energy 0.133074 Eh
Sum of electronic and zero-point Energies -273.324437 Eh
Sum of electronic and thermal Energies -273.315671 Eh
Sum of electronic and thermal Enthalpies -273.314726 Eh
Sum of electronic and thermal Free Energies -273.357684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 0.0955 -0.1421 0.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3509 -44.7509 -44.6484 -1.7822 0.7433 -0.2880

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