GENERAL INFO

Title: 000002857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Br 1 N 3 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: -1023.47461288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2528 5.6982 0.4138 7.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5982 -137.7767 -154.7573 16.0732 3.3695 2.8732

JOB |

Energies

Energy Value Units
SCF Done: -1023.47465990 Eh
Zero-point correction 0.325485 Eh
Thermal correction to Energy 0.348216 Eh
Thermal correction to Enthalpy 0.349161 Eh
Thermal correction to Gibbs Free Energy 0.270296 Eh
Sum of electronic and zero-point Energies -1023.149175 Eh
Sum of electronic and thermal Energies -1023.126443 Eh
Sum of electronic and thermal Enthalpies -1023.125499 Eh
Sum of electronic and thermal Free Energies -1023.204364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9528 5.1181 0.0054 7.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3778 -132.2163 -155.3600 -9.8728 0.0456 -0.0574

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