GENERAL INFO

Title: /5 5_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475017
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H10BN6O
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: -814.739158663 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8985 -4.4817 0.5445 12.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3007 -93.8414 -102.0019 16.4180 1.4990 0.7584

JOB |

Energies

Energy Value Units
SCF Done: -814.739158663 Eh
Zero-point correction 0.206341 Eh
Thermal correction to Energy 0.224445 Eh
Thermal correction to Enthalpy 0.225389 Eh
Thermal correction to Gibbs Free Energy 0.155805 Eh
Sum of electronic and zero-point Energies -814.532817 Eh
Sum of electronic and thermal Energies -814.514713 Eh
Sum of electronic and thermal Enthalpies -814.513769 Eh
Sum of electronic and thermal Free Energies -814.583354 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8985 -4.4817 0.5445 12.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3007 -93.8414 -102.0019 16.4180 1.4990 0.7584

JOB |

Energies

Energy Value Units
SCF Done: -815.640320238 Eh

Energy Value Units
HF -815.6403202 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3694 -4.4589 0.5610 13.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6652 -95.1163 -102.6694 16.1409 1.4454 0.9068

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