GENERAL INFO

Title: 000259569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11BrN2O
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: -889.448606927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6657 2.9775 0.0022 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1289 -130.1254 -142.5512 2.2721 -0.0003 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -889.448662732 Eh
Zero-point correction 0.239210 Eh
Thermal correction to Energy 0.256337 Eh
Thermal correction to Enthalpy 0.257281 Eh
Thermal correction to Gibbs Free Energy 0.191195 Eh
Sum of electronic and zero-point Energies -889.209452 Eh
Sum of electronic and thermal Energies -889.192326 Eh
Sum of electronic and thermal Enthalpies -889.191382 Eh
Sum of electronic and thermal Free Energies -889.257467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5027 -3.1161 -0.0006 3.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0540 -130.7652 -142.5517 -6.4837 -0.0008 -0.0044

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