GENERAL INFO

Title: 000013895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9690
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: -545.922175074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0138 0.0000 0.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8345 -84.4292 -91.6161 0.0008 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -545.922175074 Eh
Zero-point correction 0.318920 Eh
Thermal correction to Energy 0.334803 Eh
Thermal correction to Enthalpy 0.335747 Eh
Thermal correction to Gibbs Free Energy 0.276819 Eh
Sum of electronic and zero-point Energies -545.603255 Eh
Sum of electronic and thermal Energies -545.587372 Eh
Sum of electronic and thermal Enthalpies -545.586428 Eh
Sum of electronic and thermal Free Energies -545.645356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0138 0.0000 0.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8345 -84.4290 -91.6161 -0.0013 0.0004 0.0001

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