GENERAL INFO

Title: 000291491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19ClN2O4
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: -1718.55068924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9946 2.6983 -0.0001 2.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6752 -183.2229 -164.3504 4.1129 0.0028 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1718.55069128 Eh
Zero-point correction 0.364331 Eh
Thermal correction to Energy 0.389087 Eh
Thermal correction to Enthalpy 0.390031 Eh
Thermal correction to Gibbs Free Energy 0.304490 Eh
Sum of electronic and zero-point Energies -1718.186360 Eh
Sum of electronic and thermal Energies -1718.161604 Eh
Sum of electronic and thermal Enthalpies -1718.160660 Eh
Sum of electronic and thermal Free Energies -1718.246201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9797 2.7038 0.0001 2.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5928 -183.6442 -164.3504 -4.5671 0.0028 0.0006

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