GENERAL INFO

Title: 000237082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10BrCl2NO
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: -1716.08010338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6012 0.3551 -0.2171 2.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8821 -156.6121 -157.9776 4.1582 0.4575 -0.1663

JOB |

Energies

Energy Value Units
SCF Done: -1716.08016111 Eh
Zero-point correction 0.219735 Eh
Thermal correction to Energy 0.239041 Eh
Thermal correction to Enthalpy 0.239985 Eh
Thermal correction to Gibbs Free Energy 0.167159 Eh
Sum of electronic and zero-point Energies -1715.860426 Eh
Sum of electronic and thermal Energies -1715.841120 Eh
Sum of electronic and thermal Enthalpies -1715.840176 Eh
Sum of electronic and thermal Free Energies -1715.913002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 -0.1124 0.0953 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4053 -157.4045 -157.5717 1.5297 -3.4563 -0.2334

Report data Creative Commons License
This HTML file Creative Commons License