GENERAL INFO

Title: 000036643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23692
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: -545.928098396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4240 -82.1124 -90.1824 0.0011 -1.6150 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -545.928088793 Eh
Zero-point correction 0.319669 Eh
Thermal correction to Energy 0.336402 Eh
Thermal correction to Enthalpy 0.337347 Eh
Thermal correction to Gibbs Free Energy 0.276441 Eh
Sum of electronic and zero-point Energies -545.608419 Eh
Sum of electronic and thermal Energies -545.591686 Eh
Sum of electronic and thermal Enthalpies -545.590742 Eh
Sum of electronic and thermal Free Energies -545.651648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4850 -82.1124 -90.1221 -0.0010 1.7353 -0.0017

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