GENERAL INFO

Title: 000259934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNO2
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: -795.196135531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5380 7.7506 -0.0096 8.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4990 -119.2566 -122.1941 11.3788 -0.0127 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -795.196154131 Eh
Zero-point correction 0.209386 Eh
Thermal correction to Energy 0.224856 Eh
Thermal correction to Enthalpy 0.225800 Eh
Thermal correction to Gibbs Free Energy 0.164812 Eh
Sum of electronic and zero-point Energies -794.986768 Eh
Sum of electronic and thermal Energies -794.971299 Eh
Sum of electronic and thermal Enthalpies -794.970354 Eh
Sum of electronic and thermal Free Energies -795.031342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9418 7.5532 -0.0001 8.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5788 -118.7591 -122.1945 -18.1565 -0.0002 0.0012

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