GENERAL INFO

Title: 000089934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Br 2 N 1 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: -928.093018213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3920 -2.1435 -0.2138 3.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5209 -167.2770 -158.4255 -5.8510 0.0166 4.5591

JOB |

Energies

Energy Value Units
SCF Done: -928.093121249 Eh
Zero-point correction 0.328007 Eh
Thermal correction to Energy 0.351439 Eh
Thermal correction to Enthalpy 0.352383 Eh
Thermal correction to Gibbs Free Energy 0.267867 Eh
Sum of electronic and zero-point Energies -927.765115 Eh
Sum of electronic and thermal Energies -927.741682 Eh
Sum of electronic and thermal Enthalpies -927.740738 Eh
Sum of electronic and thermal Free Energies -927.825254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3899 2.0602 0.6379 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9669 -168.5479 -156.9626 8.9993 2.4174 2.7545

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