GENERAL INFO

Title: 000063314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 2 Cl 1 N 4 O 3
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: -1661.69252579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 0.4959 -1.6553 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0965 -197.8697 -186.7359 -2.4033 -2.9497 -16.6585

JOB |

Energies

Energy Value Units
SCF Done: -1661.69254100 Eh
Zero-point correction 0.286506 Eh
Thermal correction to Energy 0.312758 Eh
Thermal correction to Enthalpy 0.313702 Eh
Thermal correction to Gibbs Free Energy 0.221834 Eh
Sum of electronic and zero-point Energies -1661.406035 Eh
Sum of electronic and thermal Energies -1661.379783 Eh
Sum of electronic and thermal Enthalpies -1661.378839 Eh
Sum of electronic and thermal Free Energies -1661.470707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5675 -0.6199 1.5989 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3055 -195.0007 -188.8889 2.9756 0.9029 -17.7022

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