GENERAL INFO

Title: 000089920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 2 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: -1093.13702739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1407 -0.4067 -0.0521 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0771 -177.9784 -165.1169 9.5135 1.9278 3.0975

JOB |

Energies

Energy Value Units
SCF Done: -1093.13711152 Eh
Zero-point correction 0.302239 Eh
Thermal correction to Energy 0.326403 Eh
Thermal correction to Enthalpy 0.327348 Eh
Thermal correction to Gibbs Free Energy 0.241189 Eh
Sum of electronic and zero-point Energies -1092.834872 Eh
Sum of electronic and thermal Energies -1092.810708 Eh
Sum of electronic and thermal Enthalpies -1092.809764 Eh
Sum of electronic and thermal Free Energies -1092.895922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1306 0.4828 0.1660 5.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2169 -178.2881 -164.4935 -7.5012 -2.0629 1.5984

Report data Creative Commons License
This HTML file Creative Commons License