GENERAL INFO

Title: 000249695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12BrCl
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1241.63871809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6941 -2.7172 1.6027 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5426 -138.2596 -149.1034 9.3215 2.9028 -1.3664

JOB |

Energies

Energy Value Units
SCF Done: -1241.63871946 Eh
Zero-point correction 0.249733 Eh
Thermal correction to Energy 0.267396 Eh
Thermal correction to Enthalpy 0.268340 Eh
Thermal correction to Gibbs Free Energy 0.201880 Eh
Sum of electronic and zero-point Energies -1241.388987 Eh
Sum of electronic and thermal Energies -1241.371324 Eh
Sum of electronic and thermal Enthalpies -1241.370380 Eh
Sum of electronic and thermal Free Energies -1241.436839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2077 2.3703 1.1405 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5726 -131.4086 -148.7736 7.0285 -6.0485 -1.4314

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