GENERAL INFO

Title: 000140889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 1 O 3
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: -835.860891662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0256 -2.7385 0.3103 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8786 -124.1164 -129.2653 4.0856 -5.1559 -0.8256

JOB |

Energies

Energy Value Units
SCF Done: -835.860863321 Eh
Zero-point correction 0.273398 Eh
Thermal correction to Energy 0.291674 Eh
Thermal correction to Enthalpy 0.292619 Eh
Thermal correction to Gibbs Free Energy 0.224461 Eh
Sum of electronic and zero-point Energies -835.587465 Eh
Sum of electronic and thermal Energies -835.569189 Eh
Sum of electronic and thermal Enthalpies -835.568245 Eh
Sum of electronic and thermal Free Energies -835.636403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5537 1.3381 0.4578 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3302 -119.5485 -129.9727 5.8991 2.3669 0.8860

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