GENERAL INFO

Title: 000136810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69287
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: -545.921963102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4135 0.0002 0.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4848 -84.5380 -91.6284 0.0053 0.0008 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -545.921962937 Eh
Zero-point correction 0.319522 Eh
Thermal correction to Energy 0.335202 Eh
Thermal correction to Enthalpy 0.336146 Eh
Thermal correction to Gibbs Free Energy 0.278195 Eh
Sum of electronic and zero-point Energies -545.602440 Eh
Sum of electronic and thermal Energies -545.586761 Eh
Sum of electronic and thermal Enthalpies -545.585817 Eh
Sum of electronic and thermal Free Energies -545.643768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4135 -0.0001 0.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4848 -84.6138 -91.6284 0.0016 -0.0001 -0.0001

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