GENERAL INFO

Title: 000256868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl2N2O3
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: -2069.44871119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6245 -3.7652 0.3029 4.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4032 -200.1368 -174.3658 -7.7597 -0.3265 3.2394

JOB |

Energies

Energy Value Units
SCF Done: -2069.44868926 Eh
Zero-point correction 0.433835 Eh
Thermal correction to Energy 0.463448 Eh
Thermal correction to Enthalpy 0.464392 Eh
Thermal correction to Gibbs Free Energy 0.366903 Eh
Sum of electronic and zero-point Energies -2069.014854 Eh
Sum of electronic and thermal Energies -2068.985242 Eh
Sum of electronic and thermal Enthalpies -2068.984297 Eh
Sum of electronic and thermal Free Energies -2069.081786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5601 3.7843 -0.3929 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5039 -201.6720 -174.5781 5.8476 0.4363 4.0163

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