GENERAL INFO

Title: 000178886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1273.10088553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7851 -1.0570 -2.4230 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6715 -159.1111 -176.4647 21.0576 11.3142 -5.3785

JOB |

Energies

Energy Value Units
SCF Done: -1273.10085929 Eh
Zero-point correction 0.381553 Eh
Thermal correction to Energy 0.410677 Eh
Thermal correction to Enthalpy 0.411621 Eh
Thermal correction to Gibbs Free Energy 0.314839 Eh
Sum of electronic and zero-point Energies -1272.719306 Eh
Sum of electronic and thermal Energies -1272.690183 Eh
Sum of electronic and thermal Enthalpies -1272.689238 Eh
Sum of electronic and thermal Free Energies -1272.786020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8786 -0.5070 2.4910 3.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2656 -151.7402 -176.1304 -16.3158 13.2655 3.7996

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