GENERAL INFO

Title: 000226581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO2
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: -682.210490407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 3.5878 0.4464 3.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0911 -90.0148 -102.7434 -15.1856 -6.7487 -1.0491

JOB |

Energies

Energy Value Units
SCF Done: -682.210460674 Eh
Zero-point correction 0.213459 Eh
Thermal correction to Energy 0.229514 Eh
Thermal correction to Enthalpy 0.230458 Eh
Thermal correction to Gibbs Free Energy 0.166702 Eh
Sum of electronic and zero-point Energies -681.997002 Eh
Sum of electronic and thermal Energies -681.980947 Eh
Sum of electronic and thermal Enthalpies -681.980003 Eh
Sum of electronic and thermal Free Energies -682.043759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4597 -2.6295 -0.4169 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9184 -79.2814 -102.6857 -6.6942 5.4449 3.5960

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