GENERAL INFO

Title: 000131983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 I 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: -787.563119564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 -2.5260 -0.6729 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6469 -131.8153 -134.6024 12.0527 6.4865 6.4452

JOB |

Energies

Energy Value Units
SCF Done: -787.563106680 Eh
Zero-point correction 0.249126 Eh
Thermal correction to Energy 0.268633 Eh
Thermal correction to Enthalpy 0.269577 Eh
Thermal correction to Gibbs Free Energy 0.196089 Eh
Sum of electronic and zero-point Energies -787.313980 Eh
Sum of electronic and thermal Energies -787.294474 Eh
Sum of electronic and thermal Enthalpies -787.293530 Eh
Sum of electronic and thermal Free Energies -787.367018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8398 1.7306 -0.6887 2.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6133 -146.9859 -134.1438 1.6081 -8.8574 0.4214

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