GENERAL INFO

Title: 000040786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27819
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: -545.914488866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4667 -0.0018 0.1120 0.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4849 -84.0474 -90.9942 0.0037 -2.7019 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -545.914488883 Eh
Zero-point correction 0.321443 Eh
Thermal correction to Energy 0.336722 Eh
Thermal correction to Enthalpy 0.337666 Eh
Thermal correction to Gibbs Free Energy 0.279830 Eh
Sum of electronic and zero-point Energies -545.593046 Eh
Sum of electronic and thermal Energies -545.577767 Eh
Sum of electronic and thermal Enthalpies -545.576823 Eh
Sum of electronic and thermal Free Energies -545.634659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4654 -0.0001 -0.1175 0.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5878 -84.0474 -91.0602 0.0014 -2.6653 0.0039

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