GENERAL INFO

Title: /126 126_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476748
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H9BF2N2
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: -529.556885880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8354 0.7692 -0.1590 7.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6686 -46.4609 -60.9973 1.7440 0.2819 -1.6362

JOB |

Energies

Energy Value Units
SCF Done: -529.556885880 Eh
Zero-point correction 0.150268 Eh
Thermal correction to Energy 0.160435 Eh
Thermal correction to Enthalpy 0.161379 Eh
Thermal correction to Gibbs Free Energy 0.114056 Eh
Sum of electronic and zero-point Energies -529.406618 Eh
Sum of electronic and thermal Energies -529.396451 Eh
Sum of electronic and thermal Enthalpies -529.395507 Eh
Sum of electronic and thermal Free Energies -529.442830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8354 0.7692 -0.1590 7.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6686 -46.4609 -60.9973 1.7440 0.2819 -1.6362

JOB |

Energies

Energy Value Units
SCF Done: -530.153401164 Eh

Energy Value Units
HF -530.1534012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8005 0.7512 -0.0650 7.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2395 -47.0351 -61.4023 1.6816 0.5324 -1.7643

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