GENERAL INFO

Title: /68 68_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475448
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H54BFN2
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: -1598.99469961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 -2.6066 2.7976 3.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2928 -239.8474 -236.2861 0.6533 0.0769 1.8455

JOB |

Energies

Energy Value Units
SCF Done: -1598.99469961 Eh
Zero-point correction 0.832668 Eh
Thermal correction to Energy 0.874188 Eh
Thermal correction to Enthalpy 0.875132 Eh
Thermal correction to Gibbs Free Energy 0.763720 Eh
Sum of electronic and zero-point Energies -1598.162031 Eh
Sum of electronic and thermal Energies -1598.120512 Eh
Sum of electronic and thermal Enthalpies -1598.119568 Eh
Sum of electronic and thermal Free Energies -1598.230980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 -2.6066 2.7976 3.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2928 -239.8474 -236.2861 0.6533 0.0769 1.8454

JOB |

Energies

Energy Value Units
SCF Done: -1600.69467524 Eh

Energy Value Units
HF -1600.6946752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 -2.4892 2.7652 3.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2572 -241.6346 -237.9372 0.3317 -0.0671 1.8982

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