GENERAL INFO

Title: 000069632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 1 N 1 O 1
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: -221.727019085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 1.0071 1.9665 2.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5674 -40.7224 -38.5897 4.5056 7.6809 -0.6420

JOB |

Energies

Energy Value Units
SCF Done: -221.727026943 Eh
Zero-point correction 0.063794 Eh
Thermal correction to Energy 0.069516 Eh
Thermal correction to Enthalpy 0.070461 Eh
Thermal correction to Gibbs Free Energy 0.032828 Eh
Sum of electronic and zero-point Energies -221.663233 Eh
Sum of electronic and thermal Energies -221.657510 Eh
Sum of electronic and thermal Enthalpies -221.656566 Eh
Sum of electronic and thermal Free Energies -221.694199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9403 2.0047 0.0012 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7389 -32.7478 -39.5958 -6.1770 -0.0018 -0.0026

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