GENERAL INFO

Title: 000175339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Br 1 N 1 O 5
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: -1290.57996061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0702 -1.7369 3.2719 7.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0383 -168.0800 -176.4880 -18.1652 15.3961 -5.6799

JOB |

Energies

Energy Value Units
SCF Done: -1290.57995308 Eh
Zero-point correction 0.329649 Eh
Thermal correction to Energy 0.354542 Eh
Thermal correction to Enthalpy 0.355486 Eh
Thermal correction to Gibbs Free Energy 0.271349 Eh
Sum of electronic and zero-point Energies -1290.250305 Eh
Sum of electronic and thermal Energies -1290.225411 Eh
Sum of electronic and thermal Enthalpies -1290.224467 Eh
Sum of electronic and thermal Free Energies -1290.308604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7196 2.8925 -3.1910 7.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4774 -162.5628 -175.9825 21.0118 -10.8488 -5.9907

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