GENERAL INFO

Title: 000013107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Br 1 Cl 1
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: -1242.79959986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4405 -2.1755 -0.0005 2.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0920 -147.6192 -125.4903 -3.9283 0.0153 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1242.79959580 Eh
Zero-point correction 0.269357 Eh
Thermal correction to Energy 0.287179 Eh
Thermal correction to Enthalpy 0.288123 Eh
Thermal correction to Gibbs Free Energy 0.219052 Eh
Sum of electronic and zero-point Energies -1242.530239 Eh
Sum of electronic and thermal Energies -1242.512417 Eh
Sum of electronic and thermal Enthalpies -1242.511473 Eh
Sum of electronic and thermal Free Energies -1242.580543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4983 2.1364 0.0001 2.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5618 -145.2160 -125.4910 -2.6143 -0.0188 -0.0067

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