GENERAL INFO

Title: 000208331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Br 1 N 2 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: -813.578849351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7358 -0.3743 -0.8257 5.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2457 -125.9834 -112.1905 -10.0774 0.8356 -2.7996

JOB |

Energies

Energy Value Units
SCF Done: -813.578889575 Eh
Zero-point correction 0.239926 Eh
Thermal correction to Energy 0.257276 Eh
Thermal correction to Enthalpy 0.258220 Eh
Thermal correction to Gibbs Free Energy 0.192502 Eh
Sum of electronic and zero-point Energies -813.338964 Eh
Sum of electronic and thermal Energies -813.321614 Eh
Sum of electronic and thermal Enthalpies -813.320670 Eh
Sum of electronic and thermal Free Energies -813.386387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2600 -2.3066 0.8575 5.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9228 -120.9053 -111.9906 9.7049 -0.0277 2.8359

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