GENERAL INFO

Title: /102 102_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476229
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H21BN3
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: -658.302639263 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -2.8961 1.5681 4.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6763 -106.8490 -96.4616 10.2201 1.5421 11.3106

JOB |

Energies

Energy Value Units
SCF Done: -658.302639263 Eh
Zero-point correction 0.316517 Eh
Thermal correction to Energy 0.335492 Eh
Thermal correction to Enthalpy 0.336436 Eh
Thermal correction to Gibbs Free Energy 0.268707 Eh
Sum of electronic and zero-point Energies -657.986122 Eh
Sum of electronic and thermal Energies -657.967147 Eh
Sum of electronic and thermal Enthalpies -657.966203 Eh
Sum of electronic and thermal Free Energies -658.033932 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -2.8961 1.5681 4.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6763 -106.8490 -96.4616 10.2201 1.5421 11.3106

JOB |

Energies

Energy Value Units
SCF Done: -659.007609552 Eh

Energy Value Units
HF -659.0076096 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6380 -2.7469 1.4506 4.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2971 -107.8571 -97.2845 9.8228 1.7445 11.3353

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