GENERAL INFO

Title: tsC+D+IRCR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330988
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: -781.578401504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5670 2.4236 1.2567 10.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9537 -108.7416 -116.6767 11.7098 0.4217 4.3839

JOB |

Energies

Energy Value Units
SCF Done: -781.578401504 Eh
Zero-point correction 0.488307 Eh
Thermal correction to Energy 0.510446 Eh
Thermal correction to Enthalpy 0.511390 Eh
Thermal correction to Gibbs Free Energy 0.439334 Eh
Sum of electronic and zero-point Energies -781.090095 Eh
Sum of electronic and thermal Energies -781.067956 Eh
Sum of electronic and thermal Enthalpies -781.067011 Eh
Sum of electronic and thermal Free Energies -781.139068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5670 2.4236 1.2567 10.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9537 -108.7416 -116.6767 11.7098 0.4217 4.3839

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