GENERAL INFO

Title: M+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330975
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.609417083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6222 -0.7754 0.7029 8.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3893 -111.3492 -113.9671 -2.9046 -2.9518 -1.0680

JOB |

Energies

Energy Value Units
SCF Done: -781.609417083 Eh
Zero-point correction 0.489604 Eh
Thermal correction to Energy 0.511244 Eh
Thermal correction to Enthalpy 0.512188 Eh
Thermal correction to Gibbs Free Energy 0.440583 Eh
Sum of electronic and zero-point Energies -781.119813 Eh
Sum of electronic and thermal Energies -781.098173 Eh
Sum of electronic and thermal Enthalpies -781.097229 Eh
Sum of electronic and thermal Free Energies -781.168834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6222 -0.7754 0.7029 8.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3893 -111.3492 -113.9671 -2.9046 -2.9518 -1.0680

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