GENERAL INFO

Title: /38 38_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474733
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN3
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: -913.279936191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 -7.1617 -0.6796 7.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7240 -106.7004 -120.8871 18.0357 1.6550 -4.8540

JOB |

Energies

Energy Value Units
SCF Done: -913.279936191 Eh
Zero-point correction 0.232689 Eh
Thermal correction to Energy 0.246314 Eh
Thermal correction to Enthalpy 0.247258 Eh
Thermal correction to Gibbs Free Energy 0.189537 Eh
Sum of electronic and zero-point Energies -913.047247 Eh
Sum of electronic and thermal Energies -913.033622 Eh
Sum of electronic and thermal Enthalpies -913.032678 Eh
Sum of electronic and thermal Free Energies -913.090399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 -7.1617 -0.6796 7.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7240 -106.7005 -120.8871 18.0357 1.6551 -4.8540

JOB |

Energies

Energy Value Units
SCF Done: -913.943721509 Eh

Energy Value Units
HF -913.9437215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3845 -7.1428 -0.5393 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2050 -106.7760 -121.4185 18.4142 1.5484 -4.5392

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