GENERAL INFO

Title: 000259568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160137
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: -889.438436586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2007 4.9719 0.0285 5.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3474 -130.2050 -142.5878 12.4094 0.4778 0.2197

JOB |

Energies

Energy Value Units
SCF Done: -889.438531476 Eh
Zero-point correction 0.238986 Eh
Thermal correction to Energy 0.256110 Eh
Thermal correction to Enthalpy 0.257054 Eh
Thermal correction to Gibbs Free Energy 0.190844 Eh
Sum of electronic and zero-point Energies -889.199545 Eh
Sum of electronic and thermal Energies -889.182422 Eh
Sum of electronic and thermal Enthalpies -889.181478 Eh
Sum of electronic and thermal Free Energies -889.247688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7716 4.7983 -0.0018 5.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7063 -123.9846 -142.5941 11.2435 -0.0017 -0.0008

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