GENERAL INFO

Title: 000228476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142307
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: -682.227747667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 0.2629 0.6405 0.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5659 -88.4730 -103.0613 1.1985 -2.1067 -2.4514

JOB |

Energies

Energy Value Units
SCF Done: -682.227772974 Eh
Zero-point correction 0.213092 Eh
Thermal correction to Energy 0.229337 Eh
Thermal correction to Enthalpy 0.230281 Eh
Thermal correction to Gibbs Free Energy 0.165738 Eh
Sum of electronic and zero-point Energies -682.014681 Eh
Sum of electronic and thermal Energies -681.998436 Eh
Sum of electronic and thermal Enthalpies -681.997492 Eh
Sum of electronic and thermal Free Energies -682.062035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 0.1311 -0.5906 0.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7347 -89.4092 -102.7872 3.9644 -2.0603 3.6995

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