GENERAL INFO

Title: /5 5_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475022
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H4BN6
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: -621.811799400 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4702 -0.0004 0.0000 15.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7779 -83.6426 -78.4497 -0.0023 -0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -621.811799400 Eh
Zero-point correction 0.120024 Eh
Thermal correction to Energy 0.131293 Eh
Thermal correction to Enthalpy 0.132237 Eh
Thermal correction to Gibbs Free Energy 0.080297 Eh
Sum of electronic and zero-point Energies -621.691775 Eh
Sum of electronic and thermal Energies -621.680506 Eh
Sum of electronic and thermal Enthalpies -621.679562 Eh
Sum of electronic and thermal Free Energies -621.731503 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4702 -0.0004 0.0000 15.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7779 -83.6426 -78.4497 -0.0023 -0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -622.494968384 Eh

Energy Value Units
HF -622.4949684 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7836 -0.0004 0.0000 15.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8841 -84.9171 -78.9618 -0.0023 -0.0000 -0.0004

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