GENERAL INFO

Title: /72 72_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475567
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H9BN3
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: -460.841961078 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6149 0.0001 -0.0004 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1333 -51.8163 -69.7401 -0.0008 0.0008 -1.1364

JOB |

Energies

Energy Value Units
SCF Done: -460.841961078 Eh
Zero-point correction 0.161682 Eh
Thermal correction to Energy 0.170889 Eh
Thermal correction to Enthalpy 0.171833 Eh
Thermal correction to Gibbs Free Energy 0.126026 Eh
Sum of electronic and zero-point Energies -460.680279 Eh
Sum of electronic and thermal Energies -460.671072 Eh
Sum of electronic and thermal Enthalpies -460.670128 Eh
Sum of electronic and thermal Free Energies -460.715935 Eh

Spin

S^2

S**2 before annihilation = 0.7802

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6149 0.0001 -0.0004 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1333 -51.8163 -69.7401 -0.0008 0.0008 -1.1364

JOB |

Energies

Energy Value Units
SCF Done: -461.337012428 Eh

Energy Value Units
HF -461.3370124 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 0.0001 -0.0004 1.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4668 -52.2648 -70.7076 -0.0007 0.0011 -1.1166

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