GENERAL INFO

Title: /127 127_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476771
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H6BN2
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: -251.974134323 Eh

Spin

S^2

S**2 before annihilation = 0.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8926 -0.6614 -0.0009 4.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7955 -31.3680 -39.5803 1.7252 0.0099 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -251.974134323 Eh
Zero-point correction 0.092057 Eh
Thermal correction to Energy 0.098250 Eh
Thermal correction to Enthalpy 0.099194 Eh
Thermal correction to Gibbs Free Energy 0.061488 Eh
Sum of electronic and zero-point Energies -251.882078 Eh
Sum of electronic and thermal Energies -251.875885 Eh
Sum of electronic and thermal Enthalpies -251.874940 Eh
Sum of electronic and thermal Free Energies -251.912646 Eh

Spin

S^2

S**2 before annihilation = 0.7703

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8926 -0.6614 -0.0009 4.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7955 -31.3680 -39.5803 1.7252 0.0099 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -252.247696337 Eh

Energy Value Units
HF -252.2476963 Eh

Spin

S^2

S**2 before annihilation = 0.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7564 -0.6486 -0.0006 4.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8287 -31.5930 -40.0668 1.6618 0.0100 -0.0010

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