GENERAL INFO

Title: /101 101_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476197
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BCl2IN2
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: -1547.27739537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5203 -0.0000 0.4113 6.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5738 -86.2452 -103.1730 0.0025 1.8949 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1547.27739537 Eh
Zero-point correction 0.135545 Eh
Thermal correction to Energy 0.147924 Eh
Thermal correction to Enthalpy 0.148868 Eh
Thermal correction to Gibbs Free Energy 0.094008 Eh
Sum of electronic and zero-point Energies -1547.141850 Eh
Sum of electronic and thermal Energies -1547.129471 Eh
Sum of electronic and thermal Enthalpies -1547.128527 Eh
Sum of electronic and thermal Free Energies -1547.183388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5203 -0.0000 0.4113 6.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5738 -86.2452 -103.1730 0.0025 1.8949 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1547.95628136 Eh

Energy Value Units
HF -1547.9562814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3344 0.0000 0.5937 6.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2738 -86.7593 -103.7412 0.0025 1.4379 -0.0020

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