GENERAL INFO

Title: /84 84_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475874
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H25BN5
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: -693.955266561 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1837 4.1301 0.7412 5.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6255 -94.5965 -97.4656 6.4596 3.0118 -2.4635

JOB |

Energies

Energy Value Units
SCF Done: -693.955266561 Eh
Zero-point correction 0.360273 Eh
Thermal correction to Energy 0.380140 Eh
Thermal correction to Enthalpy 0.381085 Eh
Thermal correction to Gibbs Free Energy 0.312139 Eh
Sum of electronic and zero-point Energies -693.594993 Eh
Sum of electronic and thermal Energies -693.575126 Eh
Sum of electronic and thermal Enthalpies -693.574182 Eh
Sum of electronic and thermal Free Energies -693.643127 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1837 4.1301 0.7412 5.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6255 -94.5965 -97.4656 6.4596 3.0118 -2.4635

JOB |

Energies

Energy Value Units
SCF Done: -694.708823667 Eh

Energy Value Units
HF -694.7088237 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1977 4.1133 0.7325 5.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0186 -95.8106 -98.5753 6.4648 3.1026 -2.6158

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