GENERAL INFO

Title: 000290970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14BrCl
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: -1242.79987323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5353 -2.1050 -0.0005 4.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4398 -148.0893 -125.4426 -0.9160 -0.0018 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1242.79984575 Eh
Zero-point correction 0.269395 Eh
Thermal correction to Energy 0.287198 Eh
Thermal correction to Enthalpy 0.288142 Eh
Thermal correction to Gibbs Free Energy 0.219694 Eh
Sum of electronic and zero-point Energies -1242.530451 Eh
Sum of electronic and thermal Energies -1242.512648 Eh
Sum of electronic and thermal Enthalpies -1242.511704 Eh
Sum of electronic and thermal Free Energies -1242.580152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4584 2.2298 0.0005 4.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1278 -145.8888 -125.4431 3.3250 0.0022 -0.0037

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