GENERAL INFO

Title: 000281383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrNO2
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: -833.205914233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 -0.8413 0.1084 0.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4310 -126.5450 -129.5746 3.6736 -0.9009 -0.1988

JOB |

Energies

Energy Value Units
SCF Done: -833.205920566 Eh
Zero-point correction 0.214752 Eh
Thermal correction to Energy 0.231063 Eh
Thermal correction to Enthalpy 0.232008 Eh
Thermal correction to Gibbs Free Energy 0.168270 Eh
Sum of electronic and zero-point Energies -832.991169 Eh
Sum of electronic and thermal Energies -832.974857 Eh
Sum of electronic and thermal Enthalpies -832.973913 Eh
Sum of electronic and thermal Free Energies -833.037651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1351 -0.8376 0.0297 0.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5423 -124.2077 -129.5849 12.3518 -0.0059 0.0400

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