GENERAL INFO

Title: 000271267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl2NO3
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: -2046.28498411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1039 2.6638 -1.6000 5.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2336 -175.8385 -174.3541 -6.5175 9.7870 10.7485

JOB |

Energies

Energy Value Units
SCF Done: -2046.28495992 Eh
Zero-point correction 0.311301 Eh
Thermal correction to Energy 0.335927 Eh
Thermal correction to Enthalpy 0.336871 Eh
Thermal correction to Gibbs Free Energy 0.250983 Eh
Sum of electronic and zero-point Energies -2045.973659 Eh
Sum of electronic and thermal Energies -2045.949033 Eh
Sum of electronic and thermal Enthalpies -2045.948089 Eh
Sum of electronic and thermal Free Energies -2046.033977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4756 -1.6985 3.5761 5.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0907 -172.5111 -183.8725 -8.5640 6.4119 12.1295

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