GENERAL INFO

Title: 000226771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22
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: -698.168948871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0172 -0.0844 0.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4973 -106.5883 -106.5888 -0.3917 -0.0769 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.169171162 Eh
Zero-point correction 0.340771 Eh
Thermal correction to Energy 0.360421 Eh
Thermal correction to Enthalpy 0.361366 Eh
Thermal correction to Gibbs Free Energy 0.293382 Eh
Sum of electronic and zero-point Energies -697.828400 Eh
Sum of electronic and thermal Energies -697.808750 Eh
Sum of electronic and thermal Enthalpies -697.807806 Eh
Sum of electronic and thermal Free Energies -697.875789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0011 -0.0862 0.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4973 -106.5845 -106.5852 -0.4028 0.0024 0.0000

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