GENERAL INFO

Title: 000106081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Br 2 N 5 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: -1145.46950043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1780 3.5293 2.5921 11.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5185 -172.5315 -180.3348 26.2605 14.8832 -1.1910

JOB |

Energies

Energy Value Units
SCF Done: -1145.46950703 Eh
Zero-point correction 0.320730 Eh
Thermal correction to Energy 0.348183 Eh
Thermal correction to Enthalpy 0.349127 Eh
Thermal correction to Gibbs Free Energy 0.256511 Eh
Sum of electronic and zero-point Energies -1145.148777 Eh
Sum of electronic and thermal Energies -1145.121324 Eh
Sum of electronic and thermal Enthalpies -1145.120380 Eh
Sum of electronic and thermal Free Energies -1145.212996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1047 4.0266 2.1096 11.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3036 -178.7896 -173.7835 -23.8303 -21.3061 1.7452

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