GENERAL INFO

Title: 000116818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 Br 2 N 1 O 3
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: -997.246214662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8064 -1.9387 0.0005 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2741 -137.6242 -168.7941 6.2738 -0.0029 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -997.246215729 Eh
Zero-point correction 0.219970 Eh
Thermal correction to Energy 0.240002 Eh
Thermal correction to Enthalpy 0.240946 Eh
Thermal correction to Gibbs Free Energy 0.165745 Eh
Sum of electronic and zero-point Energies -997.026246 Eh
Sum of electronic and thermal Energies -997.006214 Eh
Sum of electronic and thermal Enthalpies -997.005269 Eh
Sum of electronic and thermal Free Energies -997.080470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9816 1.6542 -0.0005 3.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3464 -137.9355 -168.7945 -8.0340 0.0038 -0.0043

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