GENERAL INFO

Title: /37 38_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474722
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: -826.537726665 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8230 4.3256 6.1824 8.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2861 -126.9890 -128.1921 4.6236 12.7278 -7.4636

JOB |

Energies

Energy Value Units
SCF Done: -826.537726665 Eh
Zero-point correction 0.329545 Eh
Thermal correction to Energy 0.349864 Eh
Thermal correction to Enthalpy 0.350808 Eh
Thermal correction to Gibbs Free Energy 0.277357 Eh
Sum of electronic and zero-point Energies -826.208181 Eh
Sum of electronic and thermal Energies -826.187863 Eh
Sum of electronic and thermal Enthalpies -826.186919 Eh
Sum of electronic and thermal Free Energies -826.260370 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8230 4.3256 6.1825 8.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2861 -126.9890 -128.1921 4.6236 12.7278 -7.4636

JOB |

Energies

Energy Value Units
SCF Done: -827.423765483 Eh

Energy Value Units
HF -827.4237655 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8036 4.1762 6.0097 8.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8228 -127.3716 -128.4940 4.2036 12.5926 -6.9914

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