GENERAL INFO

Title: 000036568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23732
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: -545.926555202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.5322 0.0000 0.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1552 -83.5907 -91.5057 -0.0001 0.9624 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -545.926568411 Eh
Zero-point correction 0.321067 Eh
Thermal correction to Energy 0.337053 Eh
Thermal correction to Enthalpy 0.337997 Eh
Thermal correction to Gibbs Free Energy 0.278679 Eh
Sum of electronic and zero-point Energies -545.605502 Eh
Sum of electronic and thermal Energies -545.589516 Eh
Sum of electronic and thermal Enthalpies -545.588571 Eh
Sum of electronic and thermal Free Energies -545.647889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5323 0.0000 0.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1724 -83.6764 -91.4883 0.0000 -1.0431 0.0000

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