GENERAL INFO

Title: 000161986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 2 N 4 O 1
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: -2028.54760030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2353 -4.8764 -4.8354 7.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4821 -187.4045 -182.5401 11.4141 -1.1610 20.1416

JOB |

Energies

Energy Value Units
SCF Done: -2028.54754354 Eh
Zero-point correction 0.436043 Eh
Thermal correction to Energy 0.464659 Eh
Thermal correction to Enthalpy 0.465603 Eh
Thermal correction to Gibbs Free Energy 0.370338 Eh
Sum of electronic and zero-point Energies -2028.111501 Eh
Sum of electronic and thermal Energies -2028.082885 Eh
Sum of electronic and thermal Enthalpies -2028.081941 Eh
Sum of electronic and thermal Free Energies -2028.177206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0050 -3.4258 -5.4636 7.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0117 -172.0003 -182.6978 6.6608 -8.2201 12.8271

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