GENERAL INFO

Title: 000288817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183844
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: -698.165984487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1758 -0.6692 0.0000 0.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7563 -100.1472 -113.7756 1.7546 -0.0014 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -698.166036549 Eh
Zero-point correction 0.347827 Eh
Thermal correction to Energy 0.364232 Eh
Thermal correction to Enthalpy 0.365176 Eh
Thermal correction to Gibbs Free Energy 0.302959 Eh
Sum of electronic and zero-point Energies -697.818210 Eh
Sum of electronic and thermal Energies -697.801805 Eh
Sum of electronic and thermal Enthalpies -697.800861 Eh
Sum of electronic and thermal Free Energies -697.863077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1562 0.6740 0.0000 0.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6853 -100.3246 -113.7763 -1.8155 0.0014 0.0004

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