GENERAL INFO

Title: 000033990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 2 N 1 O 4
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: -2122.58580184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6090 -3.1023 -2.8018 10.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7045 -182.2447 -178.9057 -15.4826 17.8552 -1.6198

JOB |

Energies

Energy Value Units
SCF Done: -2122.58581059 Eh
Zero-point correction 0.336918 Eh
Thermal correction to Energy 0.363336 Eh
Thermal correction to Enthalpy 0.364280 Eh
Thermal correction to Gibbs Free Energy 0.273997 Eh
Sum of electronic and zero-point Energies -2122.248893 Eh
Sum of electronic and thermal Energies -2122.222475 Eh
Sum of electronic and thermal Enthalpies -2122.221531 Eh
Sum of electronic and thermal Free Energies -2122.311814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5529 3.1758 -2.9092 10.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8067 -182.7009 -179.4154 -16.2767 -16.4137 2.0884

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