GENERAL INFO

Title: /10 10_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474087
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H8B2N3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UPBE1PBE UM062X - Grimme-D3(BJ)
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: -485.013690022 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5306 0.0000 0.0000 8.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0129 -67.4495 -71.4317 -0.0000 -0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -485.013690022 Eh
Zero-point correction 0.152075 Eh
Thermal correction to Energy 0.161432 Eh
Thermal correction to Enthalpy 0.162376 Eh
Thermal correction to Gibbs Free Energy 0.116370 Eh
Sum of electronic and zero-point Energies -484.861615 Eh
Sum of electronic and thermal Energies -484.852258 Eh
Sum of electronic and thermal Enthalpies -484.851314 Eh
Sum of electronic and thermal Free Energies -484.897320 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5306 0.0000 0.0000 8.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0129 -67.4495 -71.4317 -0.0000 -0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -485.532679680 Eh

Energy Value Units
HF -485.5326797 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5701 0.0000 0.0000 8.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6303 -67.6034 -72.1000 -0.0000 -0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -485.139653055 Eh

Energy Value Units
HF -485.1396531 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9979 0.0000 0.0000 7.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7098 -67.5394 -72.1367 -0.0000 -0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -485.512021102 Eh

Energy Value Units
HF -485.5120211 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2976 0.0000 0.0000 8.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5751 -67.9755 -72.7715 -0.0000 -0.0000 -0.0005

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