GENERAL INFO

Title: 000036467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1066.54556373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1566 0.8187 4.1467 4.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8688 -138.5639 -160.2805 -4.8853 3.0930 -5.9219

JOB |

Energies

Energy Value Units
SCF Done: -1066.54565840 Eh
Zero-point correction 0.353963 Eh
Thermal correction to Energy 0.377077 Eh
Thermal correction to Enthalpy 0.378021 Eh
Thermal correction to Gibbs Free Energy 0.296649 Eh
Sum of electronic and zero-point Energies -1066.191696 Eh
Sum of electronic and thermal Energies -1066.168582 Eh
Sum of electronic and thermal Enthalpies -1066.167637 Eh
Sum of electronic and thermal Free Energies -1066.249010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9351 -1.2954 -4.0796 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6339 -141.1894 -162.1903 1.2991 -5.2010 -6.9411

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