GENERAL INFO

Title: /102 102_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476228
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: -658.324540051 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4590 -1.1262 0.2276 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9300 -109.0501 -86.0637 -1.0322 0.2516 4.9015

JOB |

Energies

Energy Value Units
SCF Done: -658.324540051 Eh
Zero-point correction 0.320052 Eh
Thermal correction to Energy 0.338677 Eh
Thermal correction to Enthalpy 0.339621 Eh
Thermal correction to Gibbs Free Energy 0.270655 Eh
Sum of electronic and zero-point Energies -658.004488 Eh
Sum of electronic and thermal Energies -657.985863 Eh
Sum of electronic and thermal Enthalpies -657.984919 Eh
Sum of electronic and thermal Free Energies -658.053885 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4590 -1.1262 0.2276 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9300 -109.0501 -86.0637 -1.0322 0.2516 4.9015

JOB |

Energies

Energy Value Units
SCF Done: -659.029546858 Eh

Energy Value Units
HF -659.0295469 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4127 -1.0976 0.2215 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4183 -109.5974 -86.8417 -0.9998 0.2454 4.8511

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