GENERAL INFO

Title: 000190370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 Cl 1 N 1 O 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: -1141.33040227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2498 -2.3117 -0.3795 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7077 -120.2363 -111.5837 -1.0148 -9.5691 3.8455

JOB |

Energies

Energy Value Units
SCF Done: -1141.33040719 Eh
Zero-point correction 0.190277 Eh
Thermal correction to Energy 0.204444 Eh
Thermal correction to Enthalpy 0.205388 Eh
Thermal correction to Gibbs Free Energy 0.145875 Eh
Sum of electronic and zero-point Energies -1141.140131 Eh
Sum of electronic and thermal Energies -1141.125963 Eh
Sum of electronic and thermal Enthalpies -1141.125019 Eh
Sum of electronic and thermal Free Energies -1141.184532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1424 1.4360 1.8618 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1122 -117.9328 -111.3348 -3.1942 8.0884 -4.0898

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