GENERAL INFO

Title: 000265732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8BrNO2
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: -832.059490595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2324 -5.7518 0.0038 5.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1148 -134.1031 -127.0486 -1.9310 -0.0007 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -832.059463160 Eh
Zero-point correction 0.194656 Eh
Thermal correction to Energy 0.209616 Eh
Thermal correction to Enthalpy 0.210560 Eh
Thermal correction to Gibbs Free Energy 0.151426 Eh
Sum of electronic and zero-point Energies -831.864807 Eh
Sum of electronic and thermal Energies -831.849847 Eh
Sum of electronic and thermal Enthalpies -831.848903 Eh
Sum of electronic and thermal Free Energies -831.908038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 -5.7558 0.0006 5.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4882 -139.7960 -127.0480 -5.0564 -0.0012 0.0015

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