GENERAL INFO

Title: 000271404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N2O4
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: -2104.12751809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4299 -2.9816 2.7380 4.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2247 -171.2643 -164.4776 -11.7694 21.4983 -8.8803

JOB |

Energies

Energy Value Units
SCF Done: -2104.12749134 Eh
Zero-point correction 0.385850 Eh
Thermal correction to Energy 0.413738 Eh
Thermal correction to Enthalpy 0.414683 Eh
Thermal correction to Gibbs Free Energy 0.323272 Eh
Sum of electronic and zero-point Energies -2103.741641 Eh
Sum of electronic and thermal Energies -2103.713753 Eh
Sum of electronic and thermal Enthalpies -2103.712809 Eh
Sum of electronic and thermal Free Energies -2103.804219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 3.7965 1.4517 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1678 -163.1468 -170.2446 -14.8094 -13.3696 10.0953

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