GENERAL INFO

Title: 000079640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 Cl 2 N 1 O 2
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: -1715.13608093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9210 0.8756 -2.9477 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4886 -152.3155 -142.7434 1.5819 0.3236 3.4078

JOB |

Energies

Energy Value Units
SCF Done: -1715.13614892 Eh
Zero-point correction 0.212471 Eh
Thermal correction to Energy 0.231826 Eh
Thermal correction to Enthalpy 0.232770 Eh
Thermal correction to Gibbs Free Energy 0.159019 Eh
Sum of electronic and zero-point Energies -1714.923677 Eh
Sum of electronic and thermal Energies -1714.904323 Eh
Sum of electronic and thermal Enthalpies -1714.903378 Eh
Sum of electronic and thermal Free Energies -1714.977130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2325 -0.4060 2.5989 4.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7681 -148.9595 -140.9643 -7.2540 2.1840 -0.8046

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