GENERAL INFO

Title: 000271127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22
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: -660.094514903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5891 -0.0428 0.0597 0.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5205 -101.9338 -104.0605 -0.0444 -0.2087 -6.7475

JOB |

Energies

Energy Value Units
SCF Done: -660.094444171 Eh
Zero-point correction 0.339622 Eh
Thermal correction to Energy 0.356326 Eh
Thermal correction to Enthalpy 0.357270 Eh
Thermal correction to Gibbs Free Energy 0.295930 Eh
Sum of electronic and zero-point Energies -659.754822 Eh
Sum of electronic and thermal Energies -659.738118 Eh
Sum of electronic and thermal Enthalpies -659.737174 Eh
Sum of electronic and thermal Free Energies -659.798514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 0.0106 0.0734 0.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7563 -106.7844 -99.2153 0.0323 0.1238 5.6873

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