GENERAL INFO

Title: tsH+I+IRCP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330985
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: -781.639719351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 -0.1415 1.0277 1.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5780 -111.5911 -111.9755 -2.4377 0.6255 -0.3319

JOB |

Energies

Energy Value Units
SCF Done: -781.639719351 Eh
Zero-point correction 0.492641 Eh
Thermal correction to Energy 0.512943 Eh
Thermal correction to Enthalpy 0.513887 Eh
Thermal correction to Gibbs Free Energy 0.446606 Eh
Sum of electronic and zero-point Energies -781.147078 Eh
Sum of electronic and thermal Energies -781.126776 Eh
Sum of electronic and thermal Enthalpies -781.125832 Eh
Sum of electronic and thermal Free Energies -781.193113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 -0.1415 1.0277 1.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5780 -111.5911 -111.9755 -2.4377 0.6255 -0.3319

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