GENERAL INFO

Title: tsH+I+IRCR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330986
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: -781.612851500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0234 5.2106 0.5064 7.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3275 -99.8150 -116.0895 -9.8161 -0.3635 2.4069

JOB |

Energies

Energy Value Units
SCF Done: -781.612851500 Eh
Zero-point correction 0.489604 Eh
Thermal correction to Energy 0.510858 Eh
Thermal correction to Enthalpy 0.511803 Eh
Thermal correction to Gibbs Free Energy 0.441433 Eh
Sum of electronic and zero-point Energies -781.123247 Eh
Sum of electronic and thermal Energies -781.101993 Eh
Sum of electronic and thermal Enthalpies -781.101049 Eh
Sum of electronic and thermal Free Energies -781.171419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0234 5.2106 0.5064 7.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3275 -99.8150 -116.0895 -9.8161 -0.3635 2.4069

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