GENERAL INFO

Title: /137 137_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476968
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H6BN2
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: -290.051996394 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1601 -0.0000 -0.0003 1.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6627 -35.3178 -43.2419 -0.0000 0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -290.051996394 Eh
Zero-point correction 0.100236 Eh
Thermal correction to Energy 0.105870 Eh
Thermal correction to Enthalpy 0.106815 Eh
Thermal correction to Gibbs Free Energy 0.070482 Eh
Sum of electronic and zero-point Energies -289.951760 Eh
Sum of electronic and thermal Energies -289.946126 Eh
Sum of electronic and thermal Enthalpies -289.945182 Eh
Sum of electronic and thermal Free Energies -289.981514 Eh

Spin

S^2

S**2 before annihilation = 0.7848

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1601 -0.0000 -0.0003 1.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6627 -35.3178 -43.2419 -0.0000 0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -290.367057992 Eh

Energy Value Units
HF -290.367058 Eh

Spin

S^2

S**2 before annihilation = 0.7829

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2877 0.0000 -0.0003 1.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5247 -35.3109 -43.6686 -0.0000 0.0001 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -290.129374374 Eh

Energy Value Units
HF -290.1293744 Eh

Spin

S^2

S**2 before annihilation = 0.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 0.0000 -0.0003 1.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9132 -35.2680 -43.7691 -0.0000 0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -290.346006863 Eh

Energy Value Units
HF -290.3460069 Eh

Spin

S^2

S**2 before annihilation = 0.7710

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2904 0.0000 -0.0003 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7088 -35.4664 -44.0977 -0.0000 0.0000 -0.0012

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