GENERAL INFO

Title: 000187102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 1 N 2 O 4
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: -1117.26724235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6264 -3.2975 0.2771 4.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3308 -140.9779 -153.0480 14.1811 -2.2697 8.2147

JOB |

Energies

Energy Value Units
SCF Done: -1117.26724166 Eh
Zero-point correction 0.293081 Eh
Thermal correction to Energy 0.316108 Eh
Thermal correction to Enthalpy 0.317052 Eh
Thermal correction to Gibbs Free Energy 0.236417 Eh
Sum of electronic and zero-point Energies -1116.974160 Eh
Sum of electronic and thermal Energies -1116.951134 Eh
Sum of electronic and thermal Enthalpies -1116.950190 Eh
Sum of electronic and thermal Free Energies -1117.030825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2162 -3.2415 -1.5572 4.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8488 -135.7107 -158.9909 -8.1077 -10.4933 0.3965

Report data Creative Commons License
This HTML file Creative Commons License