GENERAL INFO

Title: /31 31_TMA_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474581
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BN2
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: -601.788405585 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8542 -4.5203 -4.6961 6.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6023 -106.5767 -90.4623 2.8725 -7.8067 -3.0163

JOB |

Energies

Energy Value Units
SCF Done: -601.788405585 Eh
Zero-point correction 0.279129 Eh
Thermal correction to Energy 0.294734 Eh
Thermal correction to Enthalpy 0.295678 Eh
Thermal correction to Gibbs Free Energy 0.235793 Eh
Sum of electronic and zero-point Energies -601.509277 Eh
Sum of electronic and thermal Energies -601.493672 Eh
Sum of electronic and thermal Enthalpies -601.492727 Eh
Sum of electronic and thermal Free Energies -601.552612 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8542 -4.5203 -4.6961 6.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6023 -106.5767 -90.4623 2.8725 -7.8067 -3.0163

JOB |

Energies

Energy Value Units
SCF Done: -602.432427969 Eh

Energy Value Units
HF -602.432428 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8473 -4.3401 -4.7217 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1719 -107.0150 -91.1111 3.2740 -8.0568 -2.5614

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