GENERAL INFO

Title: 000033519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 1 Cl 1 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: -756.130943277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5268 2.0993 -0.3322 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1030 -56.4567 -54.8714 -1.6169 1.2650 1.6640

JOB |

Energies

Energy Value Units
SCF Done: -756.130967642 Eh
Zero-point correction 0.055659 Eh
Thermal correction to Energy 0.063604 Eh
Thermal correction to Enthalpy 0.064548 Eh
Thermal correction to Gibbs Free Energy 0.021115 Eh
Sum of electronic and zero-point Energies -756.075309 Eh
Sum of electronic and thermal Energies -756.067364 Eh
Sum of electronic and thermal Enthalpies -756.066420 Eh
Sum of electronic and thermal Free Energies -756.109853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 1.3271 2.8065 3.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7537 -59.3405 -55.8803 -4.3612 -1.9612 0.6189

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