GENERAL INFO

Title: 000123616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 Br 1 N 3 O 5
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: -1440.45550053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7314 1.8739 -3.1456 6.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3221 -197.5121 -202.8243 6.6282 19.9964 -5.0309

JOB |

Energies

Energy Value Units
SCF Done: -1440.45553889 Eh
Zero-point correction 0.390767 Eh
Thermal correction to Energy 0.419149 Eh
Thermal correction to Enthalpy 0.420093 Eh
Thermal correction to Gibbs Free Energy 0.327909 Eh
Sum of electronic and zero-point Energies -1440.064772 Eh
Sum of electronic and thermal Energies -1440.036390 Eh
Sum of electronic and thermal Enthalpies -1440.035446 Eh
Sum of electronic and thermal Free Energies -1440.127630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4065 -1.3058 -3.9124 6.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3443 -199.7713 -202.8780 6.7717 -20.9808 6.4547

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