GENERAL INFO

Title: 000241805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12BrNO2
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: -1024.74481500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0449 0.3489 0.0702 5.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1449 -148.1037 -156.6709 6.4105 1.4786 8.4492

JOB |

Energies

Energy Value Units
SCF Done: -1024.74481498 Eh
Zero-point correction 0.267913 Eh
Thermal correction to Energy 0.287143 Eh
Thermal correction to Enthalpy 0.288087 Eh
Thermal correction to Gibbs Free Energy 0.218306 Eh
Sum of electronic and zero-point Energies -1024.476902 Eh
Sum of electronic and thermal Energies -1024.457672 Eh
Sum of electronic and thermal Enthalpies -1024.456728 Eh
Sum of electronic and thermal Free Energies -1024.526509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0289 -0.5220 -0.1239 5.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0999 -147.5754 -156.7971 -7.0749 -1.4143 8.4706

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