GENERAL INFO

Title: 000294140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrN2O
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: -815.798003104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1674 2.2327 0.8550 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8423 -123.9064 -132.3218 0.5105 -5.4080 6.5744

JOB |

Energies

Energy Value Units
SCF Done: -815.797948713 Eh
Zero-point correction 0.274183 Eh
Thermal correction to Energy 0.290995 Eh
Thermal correction to Enthalpy 0.291939 Eh
Thermal correction to Gibbs Free Energy 0.227265 Eh
Sum of electronic and zero-point Energies -815.523766 Eh
Sum of electronic and thermal Energies -815.506954 Eh
Sum of electronic and thermal Enthalpies -815.506010 Eh
Sum of electronic and thermal Free Energies -815.570684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2130 -2.1234 1.0902 2.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5130 -125.8124 -130.3888 5.7520 5.7236 -5.8518

Report data Creative Commons License
This HTML file Creative Commons License