GENERAL INFO

Title: 000193962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Br 1 N 6 O 1
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: -1186.70980335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0751 4.2036 -0.0310 11.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6472 -168.7589 -163.8538 5.9889 -0.2359 -0.1390

JOB |

Energies

Energy Value Units
SCF Done: -1186.70977222 Eh
Zero-point correction 0.312267 Eh
Thermal correction to Energy 0.338372 Eh
Thermal correction to Enthalpy 0.339316 Eh
Thermal correction to Gibbs Free Energy 0.252075 Eh
Sum of electronic and zero-point Energies -1186.397505 Eh
Sum of electronic and thermal Energies -1186.371400 Eh
Sum of electronic and thermal Enthalpies -1186.370456 Eh
Sum of electronic and thermal Free Energies -1186.457697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3360 -5.7880 -0.0011 11.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5564 -167.6097 -163.8630 4.0647 -0.0400 -0.2860

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