GENERAL INFO

Title: /92 92_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476009
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BN2
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: -374.561086213 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5804 -0.0050 -4.2280 5.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6151 -59.3217 -67.6720 0.0046 5.4122 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -374.561086213 Eh
Zero-point correction 0.265366 Eh
Thermal correction to Energy 0.279779 Eh
Thermal correction to Enthalpy 0.280723 Eh
Thermal correction to Gibbs Free Energy 0.222075 Eh
Sum of electronic and zero-point Energies -374.295720 Eh
Sum of electronic and thermal Energies -374.281307 Eh
Sum of electronic and thermal Enthalpies -374.280363 Eh
Sum of electronic and thermal Free Energies -374.339012 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5804 -0.0050 -4.2280 5.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6151 -59.3217 -67.6720 0.0046 5.4122 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -374.975319845 Eh

Energy Value Units
HF -374.9753198 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4286 -0.0048 -4.0424 5.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5031 -60.1057 -68.0612 0.0046 5.3749 -0.0085

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