GENERAL INFO

Title: 000284266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13BrN4O
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: -1000.06101046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1523 -2.9296 -0.0005 5.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6188 -138.1358 -144.4657 -4.1479 0.0163 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1000.06097110 Eh
Zero-point correction 0.272846 Eh
Thermal correction to Energy 0.291705 Eh
Thermal correction to Enthalpy 0.292649 Eh
Thermal correction to Gibbs Free Energy 0.223792 Eh
Sum of electronic and zero-point Energies -999.788125 Eh
Sum of electronic and thermal Energies -999.769266 Eh
Sum of electronic and thermal Enthalpies -999.768322 Eh
Sum of electronic and thermal Free Energies -999.837179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6428 3.6823 -0.0002 5.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3563 -140.5855 -144.4679 -3.4375 -0.0173 0.0001

Report data Creative Commons License
This HTML file Creative Commons License