GENERAL INFO

Title: 000163982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Br 1 N 2 O 4
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: -1193.34890699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3747 -2.9139 1.5491 9.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5155 -165.0124 -162.3015 26.3374 7.9805 -4.8822

JOB |

Energies

Energy Value Units
SCF Done: -1193.34883983 Eh
Zero-point correction 0.306640 Eh
Thermal correction to Energy 0.330320 Eh
Thermal correction to Enthalpy 0.331264 Eh
Thermal correction to Gibbs Free Energy 0.248515 Eh
Sum of electronic and zero-point Energies -1193.042200 Eh
Sum of electronic and thermal Energies -1193.018520 Eh
Sum of electronic and thermal Enthalpies -1193.017576 Eh
Sum of electronic and thermal Free Energies -1193.100325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5356 0.7992 -2.6829 9.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4979 -160.6475 -159.4751 -27.0412 1.4507 -0.9101

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