GENERAL INFO

Title: /3 3_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474538
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BN6O2
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: -927.954710365 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5142 -2.6904 2.6477 14.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0974 -134.6074 -118.1240 -0.3443 8.4279 -2.7989

JOB |

Energies

Energy Value Units
SCF Done: -927.954710365 Eh
Zero-point correction 0.216332 Eh
Thermal correction to Energy 0.236084 Eh
Thermal correction to Enthalpy 0.237028 Eh
Thermal correction to Gibbs Free Energy 0.164550 Eh
Sum of electronic and zero-point Energies -927.738378 Eh
Sum of electronic and thermal Energies -927.718626 Eh
Sum of electronic and thermal Enthalpies -927.717682 Eh
Sum of electronic and thermal Free Energies -927.790161 Eh

Spin

S^2

S**2 before annihilation = 0.7758

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5142 -2.6904 2.6477 14.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0974 -134.6074 -118.1240 -0.3443 8.4279 -2.7989

JOB |

Energies

Energy Value Units
SCF Done: -928.981274994 Eh

Energy Value Units
HF -928.981275 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7906 -2.7968 2.5751 14.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1218 -136.3128 -119.5415 -0.3468 8.3605 -3.1577

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