GENERAL INFO

Title: 000036569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22
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: -545.930034914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2902 0.0000 -0.1968 0.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6934 -82.5575 -91.5248 0.0001 -1.0641 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -545.930055988 Eh
Zero-point correction 0.320796 Eh
Thermal correction to Energy 0.336994 Eh
Thermal correction to Enthalpy 0.337938 Eh
Thermal correction to Gibbs Free Energy 0.277492 Eh
Sum of electronic and zero-point Energies -545.609260 Eh
Sum of electronic and thermal Energies -545.593062 Eh
Sum of electronic and thermal Enthalpies -545.592118 Eh
Sum of electronic and thermal Free Energies -545.652564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2873 0.0000 0.2011 0.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7510 -82.5570 -91.5065 0.0000 -1.1752 0.0000

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