GENERAL INFO

Title: /83 83_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475807
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BN2O2
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: -480.885239918 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6064 -0.0010 0.0018 0.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8659 -50.9160 -62.3093 0.0009 -0.0036 -0.5594

JOB |

Energies

Energy Value Units
SCF Done: -480.885239918 Eh
Zero-point correction 0.163064 Eh
Thermal correction to Energy 0.174494 Eh
Thermal correction to Enthalpy 0.175438 Eh
Thermal correction to Gibbs Free Energy 0.124814 Eh
Sum of electronic and zero-point Energies -480.722176 Eh
Sum of electronic and thermal Energies -480.710746 Eh
Sum of electronic and thermal Enthalpies -480.709802 Eh
Sum of electronic and thermal Free Energies -480.760426 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6064 -0.0010 0.0018 0.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8659 -50.9160 -62.3093 0.0009 -0.0036 -0.5594

JOB |

Energies

Energy Value Units
SCF Done: -481.421688504 Eh

Energy Value Units
HF -481.4216885 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7538 -0.0009 0.0016 0.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1669 -51.3807 -63.0716 0.0008 -0.0032 -0.4029

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