GENERAL INFO

Title: 000283096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14BrNO
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: -874.667534489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5788 -6.6277 -0.2498 6.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9616 -134.2615 -141.7138 0.5320 1.2835 -2.5872

JOB |

Energies

Energy Value Units
SCF Done: -874.667519707 Eh
Zero-point correction 0.275323 Eh
Thermal correction to Energy 0.293289 Eh
Thermal correction to Enthalpy 0.294233 Eh
Thermal correction to Gibbs Free Energy 0.226845 Eh
Sum of electronic and zero-point Energies -874.392197 Eh
Sum of electronic and thermal Energies -874.374231 Eh
Sum of electronic and thermal Enthalpies -874.373286 Eh
Sum of electronic and thermal Free Energies -874.440675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7050 6.2574 -0.1150 6.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7677 -127.8503 -141.6362 1.1973 -0.6029 2.7161

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