GENERAL INFO

Title: 000288924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrN2O3
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: -886.220878690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7922 -0.5729 0.4411 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3283 -119.5417 -126.2331 1.5687 -6.8284 -2.2009

JOB |

Energies

Energy Value Units
SCF Done: -886.220908764 Eh
Zero-point correction 0.199568 Eh
Thermal correction to Energy 0.216885 Eh
Thermal correction to Enthalpy 0.217829 Eh
Thermal correction to Gibbs Free Energy 0.150285 Eh
Sum of electronic and zero-point Energies -886.021340 Eh
Sum of electronic and thermal Energies -886.004024 Eh
Sum of electronic and thermal Enthalpies -886.003079 Eh
Sum of electronic and thermal Free Energies -886.070624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8519 0.4300 0.0609 2.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3324 -121.1474 -124.1103 -0.9814 6.0937 3.8915

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