GENERAL INFO

Title: 000128803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Br 1 Cl 1 N 5 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: -1813.99857368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9022 -3.2889 4.6058 8.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5350 -191.4265 -198.6235 5.8591 -12.2616 -4.0369

JOB |

Energies

Energy Value Units
SCF Done: -1813.99853738 Eh
Zero-point correction 0.270582 Eh
Thermal correction to Energy 0.296984 Eh
Thermal correction to Enthalpy 0.297928 Eh
Thermal correction to Gibbs Free Energy 0.207038 Eh
Sum of electronic and zero-point Energies -1813.727955 Eh
Sum of electronic and thermal Energies -1813.701554 Eh
Sum of electronic and thermal Enthalpies -1813.700610 Eh
Sum of electronic and thermal Free Energies -1813.791499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5920 -4.1102 4.3256 8.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7198 -201.1083 -191.3977 -17.2649 13.7278 -0.9202

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