GENERAL INFO

Title: /114 114_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476485
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H11BCl3N3
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: -1994.39673803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 -0.0912 -4.6082 6.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1878 -122.1266 -144.3998 0.1539 -6.4948 -0.5525

JOB |

Energies

Energy Value Units
SCF Done: -1994.39673803 Eh
Zero-point correction 0.209764 Eh
Thermal correction to Energy 0.226223 Eh
Thermal correction to Enthalpy 0.227168 Eh
Thermal correction to Gibbs Free Energy 0.163582 Eh
Sum of electronic and zero-point Energies -1994.186974 Eh
Sum of electronic and thermal Energies -1994.170515 Eh
Sum of electronic and thermal Enthalpies -1994.169570 Eh
Sum of electronic and thermal Free Energies -1994.233156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 -0.0912 -4.6082 6.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1878 -122.1266 -144.3998 0.1539 -6.4948 -0.5525

JOB |

Energies

Energy Value Units
SCF Done: -1995.52720463 Eh

Energy Value Units
HF -1995.5272046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1335 -0.1011 -4.4689 6.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1611 -122.9178 -144.6419 0.0934 -6.7334 -0.5324

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