GENERAL INFO

Title: /45 45_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474899
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN5
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.058164182 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7709 -1.9776 0.6671 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1004 -91.8686 -89.8187 -7.3951 -2.1791 -4.6114

JOB |

Energies

Energy Value Units
SCF Done: -651.058164182 Eh
Zero-point correction 0.265473 Eh
Thermal correction to Energy 0.281240 Eh
Thermal correction to Enthalpy 0.282184 Eh
Thermal correction to Gibbs Free Energy 0.219240 Eh
Sum of electronic and zero-point Energies -650.792691 Eh
Sum of electronic and thermal Energies -650.776925 Eh
Sum of electronic and thermal Enthalpies -650.775980 Eh
Sum of electronic and thermal Free Energies -650.838924 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7709 -1.9776 0.6671 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1004 -91.8686 -89.8187 -7.3951 -2.1791 -4.6114

JOB |

Energies

Energy Value Units
SCF Done: -651.765790666 Eh

Energy Value Units
HF -651.7657907 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5740 -1.8136 0.6663 4.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7996 -92.2303 -90.8761 -8.1156 -2.3855 -4.6125

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