GENERAL INFO

Title: /69 69_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475479
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2
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: -485.217258740 Eh

Spin

S^2

S**2 before annihilation = 0.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7046 0.0001 0.0007 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4298 -67.6769 -75.6636 0.0006 -0.0048 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -485.217258740 Eh
Zero-point correction 0.221742 Eh
Thermal correction to Energy 0.231326 Eh
Thermal correction to Enthalpy 0.232270 Eh
Thermal correction to Gibbs Free Energy 0.185536 Eh
Sum of electronic and zero-point Energies -484.995517 Eh
Sum of electronic and thermal Energies -484.985933 Eh
Sum of electronic and thermal Enthalpies -484.984988 Eh
Sum of electronic and thermal Free Energies -485.031723 Eh

Spin

S^2

S**2 before annihilation = 0.7930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7046 0.0001 0.0007 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4298 -67.6769 -75.6636 0.0006 -0.0048 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -485.732370012 Eh

Energy Value Units
HF -485.73237 Eh

Spin

S^2

S**2 before annihilation = 0.7921

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6386 0.0001 0.0007 4.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0114 -68.1469 -75.9900 0.0006 -0.0046 0.0009

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