GENERAL INFO

Title: 000060395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Br 2 N 3 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: -1149.49079921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0573 -4.1976 0.8265 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4852 -156.5969 -179.3965 10.3891 -0.0778 1.1563

JOB |

Energies

Energy Value Units
SCF Done: -1149.49085620 Eh
Zero-point correction 0.325970 Eh
Thermal correction to Energy 0.351340 Eh
Thermal correction to Enthalpy 0.352284 Eh
Thermal correction to Gibbs Free Energy 0.265666 Eh
Sum of electronic and zero-point Energies -1149.164886 Eh
Sum of electronic and thermal Energies -1149.139516 Eh
Sum of electronic and thermal Enthalpies -1149.138572 Eh
Sum of electronic and thermal Free Energies -1149.225191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5131 -4.6127 0.2390 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3975 -150.5184 -178.8232 2.4826 0.1337 3.7744

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