GENERAL INFO

Title: /82 82_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475785
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BN2O2
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: -479.691130166 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8696 0.0001 -0.0005 0.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8051 -52.3043 -60.1755 -0.0003 -0.0001 -0.1436

JOB |

Energies

Energy Value Units
SCF Done: -479.691130166 Eh
Zero-point correction 0.142766 Eh
Thermal correction to Energy 0.152439 Eh
Thermal correction to Enthalpy 0.153383 Eh
Thermal correction to Gibbs Free Energy 0.105763 Eh
Sum of electronic and zero-point Energies -479.548365 Eh
Sum of electronic and thermal Energies -479.538691 Eh
Sum of electronic and thermal Enthalpies -479.537747 Eh
Sum of electronic and thermal Free Energies -479.585367 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8696 0.0001 -0.0005 0.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8051 -52.3043 -60.1755 -0.0003 -0.0001 -0.1436

JOB |

Energies

Energy Value Units
SCF Done: -480.224050631 Eh

Energy Value Units
HF -480.2240506 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 0.0000 -0.0005 0.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8103 -52.4960 -60.8060 -0.0003 -0.0001 -0.1367

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