GENERAL INFO

Title: 000063465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Br 1 N 5 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: -1244.83787440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1361 -0.4171 -1.2951 2.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8253 -169.5452 -172.5938 -4.8918 4.2293 -1.2075

JOB |

Energies

Energy Value Units
SCF Done: -1244.83787797 Eh
Zero-point correction 0.322992 Eh
Thermal correction to Energy 0.347705 Eh
Thermal correction to Enthalpy 0.348649 Eh
Thermal correction to Gibbs Free Energy 0.264300 Eh
Sum of electronic and zero-point Energies -1244.514886 Eh
Sum of electronic and thermal Energies -1244.490173 Eh
Sum of electronic and thermal Enthalpies -1244.489229 Eh
Sum of electronic and thermal Free Energies -1244.573578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2905 0.4185 0.9962 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9008 -168.1673 -171.9376 6.7654 -0.0690 -0.5123

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