GENERAL INFO

Title: 000271524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O3
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: -1410.16938749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0985 -2.9522 0.5599 5.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9182 -127.7227 -124.0343 2.1329 9.8266 -1.0547

JOB |

Energies

Energy Value Units
SCF Done: -1410.16942166 Eh
Zero-point correction 0.236131 Eh
Thermal correction to Energy 0.253670 Eh
Thermal correction to Enthalpy 0.254614 Eh
Thermal correction to Gibbs Free Energy 0.189218 Eh
Sum of electronic and zero-point Energies -1409.933290 Eh
Sum of electronic and thermal Energies -1409.915752 Eh
Sum of electronic and thermal Enthalpies -1409.914808 Eh
Sum of electronic and thermal Free Energies -1409.980204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9800 3.0628 0.7818 5.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5227 -126.0447 -124.3402 4.0145 -5.3596 -1.9442

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