GENERAL INFO

Title: 000149752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -659.894448938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3605 0.2589 0.1993 0.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2518 -101.4822 -101.0352 6.1433 3.3770 -0.3792

JOB |

Energies

Energy Value Units
SCF Done: -659.894469246 Eh
Zero-point correction 0.330116 Eh
Thermal correction to Energy 0.350204 Eh
Thermal correction to Enthalpy 0.351149 Eh
Thermal correction to Gibbs Free Energy 0.277662 Eh
Sum of electronic and zero-point Energies -659.564354 Eh
Sum of electronic and thermal Energies -659.544265 Eh
Sum of electronic and thermal Enthalpies -659.543321 Eh
Sum of electronic and thermal Free Energies -659.616808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3385 0.2984 0.1813 0.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4819 -102.4979 -100.9250 4.6664 3.2962 -0.5747

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