GENERAL INFO

Title: 000282675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl2N2O
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: -1919.17357840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0238 -3.8838 -0.9628 4.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9545 -172.3947 -156.2798 -15.0616 0.4631 -6.6323

JOB |

Energies

Energy Value Units
SCF Done: -1919.17357088 Eh
Zero-point correction 0.426008 Eh
Thermal correction to Energy 0.452694 Eh
Thermal correction to Enthalpy 0.453638 Eh
Thermal correction to Gibbs Free Energy 0.362057 Eh
Sum of electronic and zero-point Energies -1918.747563 Eh
Sum of electronic and thermal Energies -1918.720877 Eh
Sum of electronic and thermal Enthalpies -1918.719933 Eh
Sum of electronic and thermal Free Energies -1918.811514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2003 -3.6957 1.2654 4.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1557 -171.9148 -157.4041 17.9466 -1.6788 7.8061

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