GENERAL INFO

Title: 6TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494942
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H12B3N6O3
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: -749.479449060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3843 0.7799 0.0596 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3805 -57.9766 -78.6805 -0.0386 0.2530 -3.6575

JOB |

Energies

Energy Value Units
SCF Done: -749.479449060 Eh
Zero-point correction 0.208835 Eh
Thermal correction to Energy 0.222886 Eh
Thermal correction to Enthalpy 0.223830 Eh
Thermal correction to Gibbs Free Energy 0.170768 Eh
Sum of electronic and zero-point Energies -749.270614 Eh
Sum of electronic and thermal Energies -749.256563 Eh
Sum of electronic and thermal Enthalpies -749.255619 Eh
Sum of electronic and thermal Free Energies -749.308681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3843 0.7799 0.0596 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3805 -57.9766 -78.6805 -0.0385 0.2530 -3.6575

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