GENERAL INFO

Title: /37 38_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474721
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BN4
Calculation type: Geometry optimization Minimum
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: -826.579624864 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0263 2.5359 -1.5394 2.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9975 -125.0115 -120.8077 -1.0685 -3.7508 -5.2171

JOB |

Energies

Energy Value Units
SCF Done: -826.579624864 Eh
Zero-point correction 0.333779 Eh
Thermal correction to Energy 0.353225 Eh
Thermal correction to Enthalpy 0.354169 Eh
Thermal correction to Gibbs Free Energy 0.282763 Eh
Sum of electronic and zero-point Energies -826.245846 Eh
Sum of electronic and thermal Energies -826.226400 Eh
Sum of electronic and thermal Enthalpies -826.225456 Eh
Sum of electronic and thermal Free Energies -826.296862 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0263 2.5359 -1.5394 2.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9975 -125.0115 -120.8078 -1.0685 -3.7508 -5.2171

JOB |

Energies

Energy Value Units
SCF Done: -827.464320033 Eh

Energy Value Units
HF -827.46432 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0911 2.4605 -1.4807 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6050 -125.5256 -121.1088 -1.0743 -3.6431 -5.2903

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