GENERAL INFO

Title: /62 62_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475331
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2
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: -603.027607916 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7845 0.6354 3.9328 4.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4055 -87.2717 -93.1409 -2.0524 -1.8674 -1.8281

JOB |

Energies

Energy Value Units
SCF Done: -603.027607916 Eh
Zero-point correction 0.304966 Eh
Thermal correction to Energy 0.320492 Eh
Thermal correction to Enthalpy 0.321437 Eh
Thermal correction to Gibbs Free Energy 0.261881 Eh
Sum of electronic and zero-point Energies -602.722642 Eh
Sum of electronic and thermal Energies -602.707116 Eh
Sum of electronic and thermal Enthalpies -602.706171 Eh
Sum of electronic and thermal Free Energies -602.765727 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7845 0.6354 3.9328 4.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4055 -87.2717 -93.1409 -2.0524 -1.8674 -1.8281

JOB |

Energies

Energy Value Units
SCF Done: -603.669800186 Eh

Energy Value Units
HF -603.6698002 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5628 0.6677 3.9345 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0659 -87.8148 -93.9090 -2.1873 -2.3778 -1.9606

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