GENERAL INFO

Title: 000291848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2N2O2
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: -672.845560103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0941 4.3921 -2.3539 6.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8518 -119.7194 -116.0398 9.2999 -2.8116 3.2839

JOB |

Energies

Energy Value Units
SCF Done: -672.845632786 Eh
Zero-point correction 0.187459 Eh
Thermal correction to Energy 0.202642 Eh
Thermal correction to Enthalpy 0.203587 Eh
Thermal correction to Gibbs Free Energy 0.142373 Eh
Sum of electronic and zero-point Energies -672.658174 Eh
Sum of electronic and thermal Energies -672.642990 Eh
Sum of electronic and thermal Enthalpies -672.642046 Eh
Sum of electronic and thermal Free Energies -672.703260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3579 -5.3649 -1.2380 6.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5057 -119.7180 -114.8341 -16.7827 -5.5731 -1.7781

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