GENERAL INFO

Title: 000208330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 1 N 2 O 2
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: -736.300899903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5102 -1.9418 -0.0622 5.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3581 -109.2977 -100.4520 -8.6496 0.4064 -0.0468

JOB |

Energies

Energy Value Units
SCF Done: -736.300862923 Eh
Zero-point correction 0.207113 Eh
Thermal correction to Energy 0.222407 Eh
Thermal correction to Enthalpy 0.223351 Eh
Thermal correction to Gibbs Free Energy 0.163020 Eh
Sum of electronic and zero-point Energies -736.093750 Eh
Sum of electronic and thermal Energies -736.078456 Eh
Sum of electronic and thermal Enthalpies -736.077512 Eh
Sum of electronic and thermal Free Energies -736.137843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7464 -3.4068 -0.0079 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4594 -107.2898 -100.4464 -6.4516 0.0035 -0.0687

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