GENERAL INFO

Title: 000259239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8BrNO2
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: -755.934124481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9762 5.9251 0.0005 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9505 -122.5194 -116.0670 -8.0009 -0.0037 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -755.934067732 Eh
Zero-point correction 0.182429 Eh
Thermal correction to Energy 0.196846 Eh
Thermal correction to Enthalpy 0.197790 Eh
Thermal correction to Gibbs Free Energy 0.139646 Eh
Sum of electronic and zero-point Energies -755.751639 Eh
Sum of electronic and thermal Energies -755.737222 Eh
Sum of electronic and thermal Enthalpies -755.736278 Eh
Sum of electronic and thermal Free Energies -755.794422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6003 -5.9749 -0.0005 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3608 -128.5831 -116.0660 -7.1624 0.0038 0.0007

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