GENERAL INFO

Title: C_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480000
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
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: -781.583101391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1555 -0.2146 -2.7845 6.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3733 -104.4234 -110.5151 -6.2626 -8.3962 2.3735

JOB |

Energies

Energy Value Units
SCF Done: -781.583101391 Eh
Zero-point correction 0.486972 Eh
Thermal correction to Energy 0.510419 Eh
Thermal correction to Enthalpy 0.511363 Eh
Thermal correction to Gibbs Free Energy 0.433349 Eh
Sum of electronic and zero-point Energies -781.096130 Eh
Sum of electronic and thermal Energies -781.072682 Eh
Sum of electronic and thermal Enthalpies -781.071738 Eh
Sum of electronic and thermal Free Energies -781.149752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1555 -0.2146 -2.7845 6.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3733 -104.4234 -110.5151 -6.2626 -8.3962 2.3735

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