GENERAL INFO

Title: /12 12_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474147
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H12BN6O
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: -892.050768412 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6634 -2.2067 2.5979 13.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2348 -112.6421 -117.0788 5.1736 -8.6415 -4.5872

JOB |

Energies

Energy Value Units
SCF Done: -892.050768412 Eh
Zero-point correction 0.240768 Eh
Thermal correction to Energy 0.259803 Eh
Thermal correction to Enthalpy 0.260747 Eh
Thermal correction to Gibbs Free Energy 0.190691 Eh
Sum of electronic and zero-point Energies -891.810000 Eh
Sum of electronic and thermal Energies -891.790965 Eh
Sum of electronic and thermal Enthalpies -891.790021 Eh
Sum of electronic and thermal Free Energies -891.860077 Eh

Spin

S^2

S**2 before annihilation = 0.7660

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6634 -2.2067 2.5979 13.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2348 -112.6421 -117.0788 5.1736 -8.6415 -4.5872

JOB |

Energies

Energy Value Units
SCF Done: -893.028581115 Eh

Energy Value Units
HF -893.0285811 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5838 -2.3015 2.5471 13.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4161 -114.2211 -118.1300 5.5364 -8.5500 -4.7102

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