GENERAL INFO

Title: 000003820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Br 1 N 2 O 1
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: -813.403191022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7981 5.2742 -0.1229 7.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9304 -124.3742 -127.7940 3.6956 0.2084 6.9776

JOB |

Energies

Energy Value Units
SCF Done: -813.403144849 Eh
Zero-point correction 0.230779 Eh
Thermal correction to Energy 0.246362 Eh
Thermal correction to Enthalpy 0.247306 Eh
Thermal correction to Gibbs Free Energy 0.186837 Eh
Sum of electronic and zero-point Energies -813.172365 Eh
Sum of electronic and thermal Energies -813.156783 Eh
Sum of electronic and thermal Enthalpies -813.155839 Eh
Sum of electronic and thermal Free Energies -813.216308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1217 -4.9505 0.3393 7.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3350 -122.5994 -128.0822 1.7505 -0.0244 7.0820

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