GENERAL INFO

Title: 000243065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrClN3O2
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: -1173.67789964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1109 2.2255 3.9308 4.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3447 -118.0927 -111.6403 -9.1400 -7.4847 3.0650

JOB |

Energies

Energy Value Units
SCF Done: -1173.67791290 Eh
Zero-point correction 0.184132 Eh
Thermal correction to Energy 0.199685 Eh
Thermal correction to Enthalpy 0.200629 Eh
Thermal correction to Gibbs Free Energy 0.138793 Eh
Sum of electronic and zero-point Energies -1173.493781 Eh
Sum of electronic and thermal Energies -1173.478228 Eh
Sum of electronic and thermal Enthalpies -1173.477284 Eh
Sum of electronic and thermal Free Energies -1173.539120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6469 0.6297 4.1774 4.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1720 -118.1596 -113.7976 0.0603 18.3373 1.3190

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