GENERAL INFO

Title: /62 62_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475330
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: -603.057144789 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 0.5749 0.7640 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3328 -89.0064 -90.5570 -0.3761 2.4243 -2.4458

JOB |

Energies

Energy Value Units
SCF Done: -603.057144789 Eh
Zero-point correction 0.306264 Eh
Thermal correction to Energy 0.322345 Eh
Thermal correction to Enthalpy 0.323290 Eh
Thermal correction to Gibbs Free Energy 0.260595 Eh
Sum of electronic and zero-point Energies -602.750881 Eh
Sum of electronic and thermal Energies -602.734799 Eh
Sum of electronic and thermal Enthalpies -602.733855 Eh
Sum of electronic and thermal Free Energies -602.796550 Eh

Spin

S^2

S**2 before annihilation = 0.7878

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 0.5749 0.7640 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3328 -89.0064 -90.5570 -0.3761 2.4244 -2.4458

JOB |

Energies

Energy Value Units
SCF Done: -603.699182609 Eh

Energy Value Units
HF -603.6991826 Eh

Spin

S^2

S**2 before annihilation = 0.7861

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 0.6719 0.8278 1.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9353 -89.5486 -91.0860 -0.6450 2.1653 -2.4315

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