GENERAL INFO

Title: 000288854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrClNO2
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: -1293.66531719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5061 1.2266 0.7381 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5922 -137.4510 -124.5306 18.5292 -2.7901 -5.3883

JOB |

Energies

Energy Value Units
SCF Done: -1293.66531907 Eh
Zero-point correction 0.226108 Eh
Thermal correction to Energy 0.244426 Eh
Thermal correction to Enthalpy 0.245370 Eh
Thermal correction to Gibbs Free Energy 0.176618 Eh
Sum of electronic and zero-point Energies -1293.439211 Eh
Sum of electronic and thermal Energies -1293.420893 Eh
Sum of electronic and thermal Enthalpies -1293.419949 Eh
Sum of electronic and thermal Free Energies -1293.488701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0998 1.9298 -1.0006 3.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0862 -127.6331 -126.0718 -9.0454 -1.6730 6.0126

Report data Creative Commons License
This HTML file Creative Commons License