GENERAL INFO

Title: 000096742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Br 1 N 2 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: -965.827846611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2282 -0.0273 0.2833 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1395 -138.9577 -145.2753 -0.6440 -6.5962 5.9392

JOB |

Energies

Energy Value Units
SCF Done: -965.827854898 Eh
Zero-point correction 0.266452 Eh
Thermal correction to Energy 0.285889 Eh
Thermal correction to Enthalpy 0.286833 Eh
Thermal correction to Gibbs Free Energy 0.214057 Eh
Sum of electronic and zero-point Energies -965.561403 Eh
Sum of electronic and thermal Energies -965.541966 Eh
Sum of electronic and thermal Enthalpies -965.541022 Eh
Sum of electronic and thermal Free Energies -965.613798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2338 0.1846 0.1504 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2012 -136.1424 -148.2863 -5.4745 -3.7180 -3.3221

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