GENERAL INFO

Title: /104 104_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476270
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BN4O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.952271996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5607 -0.0896 -0.1925 12.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6133 -105.1761 -105.5501 3.7944 -2.6007 1.9892

JOB |

Energies

Energy Value Units
SCF Done: -786.952271996 Eh
Zero-point correction 0.311694 Eh
Thermal correction to Energy 0.330357 Eh
Thermal correction to Enthalpy 0.331301 Eh
Thermal correction to Gibbs Free Energy 0.263273 Eh
Sum of electronic and zero-point Energies -786.640578 Eh
Sum of electronic and thermal Energies -786.621915 Eh
Sum of electronic and thermal Enthalpies -786.620971 Eh
Sum of electronic and thermal Free Energies -786.688999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5607 -0.0896 -0.1925 12.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6133 -105.1761 -105.5501 3.7944 -2.6007 1.9892

JOB |

Energies

Energy Value Units
SCF Done: -787.804281064 Eh

Energy Value Units
HF -787.8042811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5347 0.1302 -0.2524 12.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4247 -105.9467 -106.0338 4.5361 -2.8417 2.1509

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