GENERAL INFO

Title: 000095032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 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: -623.045588088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4763 -6.6647 1.4539 6.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9762 -97.6311 -97.5782 -10.0268 1.3171 2.4464

JOB |

Energies

Energy Value Units
SCF Done: -623.045609101 Eh
Zero-point correction 0.197494 Eh
Thermal correction to Energy 0.211742 Eh
Thermal correction to Enthalpy 0.212686 Eh
Thermal correction to Gibbs Free Energy 0.155288 Eh
Sum of electronic and zero-point Energies -622.848115 Eh
Sum of electronic and thermal Energies -622.833867 Eh
Sum of electronic and thermal Enthalpies -622.832923 Eh
Sum of electronic and thermal Free Energies -622.890321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7214 6.5854 0.6543 6.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9425 -92.3652 -96.8487 -5.5918 -0.4390 -0.8939

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