GENERAL INFO

Title: 000211108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrN2O2
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: -889.716182825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 -4.7000 -1.0522 4.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7084 -156.0815 -123.3887 -10.1148 -1.4995 5.6702

JOB |

Energies

Energy Value Units
SCF Done: -889.716159594 Eh
Zero-point correction 0.254221 Eh
Thermal correction to Energy 0.272315 Eh
Thermal correction to Enthalpy 0.273260 Eh
Thermal correction to Gibbs Free Energy 0.206446 Eh
Sum of electronic and zero-point Energies -889.461939 Eh
Sum of electronic and thermal Energies -889.443844 Eh
Sum of electronic and thermal Enthalpies -889.442900 Eh
Sum of electronic and thermal Free Energies -889.509713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3373 -0.8783 1.9236 4.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0944 -115.0274 -122.1823 -3.0464 -2.3757 -3.0326

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