GENERAL INFO

Title: 5TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494940
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H15B6N6
Calculation type: Geometry optimization TS
Method(s): nosymm m062x
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: -600.902868831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9594 0.4799 -1.5894 1.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6496 -62.9118 -79.4804 -1.0044 1.2819 -0.6084

JOB |

Energies

Energy Value Units
SCF Done: -600.902868831 Eh
Zero-point correction 0.244151 Eh
Thermal correction to Energy 0.257685 Eh
Thermal correction to Enthalpy 0.258629 Eh
Thermal correction to Gibbs Free Energy 0.206461 Eh
Sum of electronic and zero-point Energies -600.658718 Eh
Sum of electronic and thermal Energies -600.645184 Eh
Sum of electronic and thermal Enthalpies -600.644239 Eh
Sum of electronic and thermal Free Energies -600.696408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9594 0.4799 -1.5894 1.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6496 -62.9118 -79.4804 -1.0044 1.2819 -0.6084

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