GENERAL INFO

Title: /38 38_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474732
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN3
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: -616.049995399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6586 -4.6741 -0.8725 5.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4460 -103.1792 -92.1064 -3.3211 -0.7045 -5.8380

JOB |

Energies

Energy Value Units
SCF Done: -616.049995399 Eh
Zero-point correction 0.239383 Eh
Thermal correction to Energy 0.251736 Eh
Thermal correction to Enthalpy 0.252681 Eh
Thermal correction to Gibbs Free Energy 0.200374 Eh
Sum of electronic and zero-point Energies -615.810613 Eh
Sum of electronic and thermal Energies -615.798259 Eh
Sum of electronic and thermal Enthalpies -615.797315 Eh
Sum of electronic and thermal Free Energies -615.849621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6586 -4.6741 -0.8725 5.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4460 -103.1792 -92.1064 -3.3210 -0.7045 -5.8380

JOB |

Energies

Energy Value Units
SCF Done: -616.706873385 Eh

Energy Value Units
HF -616.7068734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7364 -4.6353 -0.8214 6.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4086 -103.1979 -92.4986 -3.5163 -0.7075 -5.8510

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