GENERAL INFO

Title: 000269072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O3
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: -1990.95751380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6476 -5.2308 -0.6613 6.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8088 -165.1499 -170.6653 9.0768 -1.7304 0.9494

JOB |

Energies

Energy Value Units
SCF Done: -1990.95753914 Eh
Zero-point correction 0.378512 Eh
Thermal correction to Energy 0.405096 Eh
Thermal correction to Enthalpy 0.406040 Eh
Thermal correction to Gibbs Free Energy 0.317337 Eh
Sum of electronic and zero-point Energies -1990.579027 Eh
Sum of electronic and thermal Energies -1990.552443 Eh
Sum of electronic and thermal Enthalpies -1990.551499 Eh
Sum of electronic and thermal Free Energies -1990.640202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8507 -5.0909 0.6016 6.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6259 -164.2752 -170.5449 -11.7418 -1.8539 -1.0949

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