GENERAL INFO

Title: 000138319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20
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: -544.704442950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.8330 0.0000 0.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1299 -92.0219 -82.1114 -0.0014 -0.0582 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -544.704444636 Eh
Zero-point correction 0.303178 Eh
Thermal correction to Energy 0.315854 Eh
Thermal correction to Enthalpy 0.316798 Eh
Thermal correction to Gibbs Free Energy 0.265344 Eh
Sum of electronic and zero-point Energies -544.401267 Eh
Sum of electronic and thermal Energies -544.388591 Eh
Sum of electronic and thermal Enthalpies -544.387647 Eh
Sum of electronic and thermal Free Energies -544.439101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.8330 0.0000 0.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1299 -92.2300 -82.1113 -0.0005 -0.0589 0.0006

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