GENERAL INFO

Title: /75 75_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475638
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H35BN3
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: -971.282332422 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5340 2.5785 1.9315 6.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5062 -140.6676 -150.5543 -3.8530 -0.0413 4.3414

JOB |

Energies

Energy Value Units
SCF Done: -971.282332422 Eh
Zero-point correction 0.524627 Eh
Thermal correction to Energy 0.552106 Eh
Thermal correction to Enthalpy 0.553050 Eh
Thermal correction to Gibbs Free Energy 0.466550 Eh
Sum of electronic and zero-point Energies -970.757705 Eh
Sum of electronic and thermal Energies -970.730226 Eh
Sum of electronic and thermal Enthalpies -970.729282 Eh
Sum of electronic and thermal Free Energies -970.815783 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5340 2.5785 1.9315 6.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5061 -140.6676 -150.5543 -3.8530 -0.0413 4.3414

JOB |

Energies

Energy Value Units
SCF Done: -972.320414598 Eh

Energy Value Units
HF -972.3204146 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5972 2.5095 1.8866 6.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4108 -141.9039 -151.4328 -4.0727 0.2153 4.3778

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