GENERAL INFO

Title: /74 74_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475617
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H20BN4
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: -636.264960543 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6911 -2.0772 0.4300 2.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3259 -92.1797 -89.1913 -3.2760 -1.7055 -5.5543

JOB |

Energies

Energy Value Units
SCF Done: -636.264960543 Eh
Zero-point correction 0.301781 Eh
Thermal correction to Energy 0.317754 Eh
Thermal correction to Enthalpy 0.318699 Eh
Thermal correction to Gibbs Free Energy 0.256423 Eh
Sum of electronic and zero-point Energies -635.963180 Eh
Sum of electronic and thermal Energies -635.947206 Eh
Sum of electronic and thermal Enthalpies -635.946262 Eh
Sum of electronic and thermal Free Energies -636.008537 Eh

Spin

S^2

S**2 before annihilation = 0.7802

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6911 -2.0772 0.4300 2.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3259 -92.1797 -89.1913 -3.2760 -1.7056 -5.5543

JOB |

Energies

Energy Value Units
SCF Done: -636.953501539 Eh

Energy Value Units
HF -636.9535015 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2180 -2.1165 0.4491 3.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1191 -93.5424 -90.2697 -3.8657 -1.8868 -6.0016

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