GENERAL INFO

Title: /50 50_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475039
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18B2N4
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: -660.053945354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0000 2.9171 2.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6815 -90.6033 -103.7165 0.0003 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -660.053945354 Eh
Zero-point correction 0.285201 Eh
Thermal correction to Energy 0.301232 Eh
Thermal correction to Enthalpy 0.302176 Eh
Thermal correction to Gibbs Free Energy 0.242283 Eh
Sum of electronic and zero-point Energies -659.768744 Eh
Sum of electronic and thermal Energies -659.752713 Eh
Sum of electronic and thermal Enthalpies -659.751769 Eh
Sum of electronic and thermal Free Energies -659.811662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0000 2.9171 2.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6815 -90.6033 -103.7165 0.0003 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -660.755985979 Eh

Energy Value Units
HF -660.755986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0000 2.8651 2.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0539 -91.3043 -104.0911 0.0004 -0.0005 0.0000

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