GENERAL INFO

Title: /104 104_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476267
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H24BN4O3
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: -1092.51056367 Eh

Spin

S^2

S**2 before annihilation = 0.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6638 3.8196 0.7401 11.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3334 -137.3457 -138.0545 26.7263 3.6176 -5.3792

JOB |

Energies

Energy Value Units
SCF Done: -1092.51056367 Eh
Zero-point correction 0.399515 Eh
Thermal correction to Energy 0.425905 Eh
Thermal correction to Enthalpy 0.426849 Eh
Thermal correction to Gibbs Free Energy 0.340380 Eh
Sum of electronic and zero-point Energies -1092.111049 Eh
Sum of electronic and thermal Energies -1092.084659 Eh
Sum of electronic and thermal Enthalpies -1092.083715 Eh
Sum of electronic and thermal Free Energies -1092.170184 Eh

Spin

S^2

S**2 before annihilation = 0.7855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6638 3.8196 0.7401 11.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3334 -137.3457 -138.0545 26.7263 3.6176 -5.3792

JOB |

Energies

Energy Value Units
SCF Done: -1093.70517009 Eh

Energy Value Units
HF -1093.7051701 Eh

Spin

S^2

S**2 before annihilation = 0.7823

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9021 3.7749 0.7950 11.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7974 -138.9207 -139.0829 26.9918 3.6259 -5.5508

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