GENERAL INFO

Title: 000045110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 1 O 4
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: -1666.80902582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7360 2.0695 -0.1568 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5501 -149.3183 -170.3374 27.1398 13.2730 -3.9071

JOB |

Energies

Energy Value Units
SCF Done: -1666.80917654 Eh
Zero-point correction 0.411226 Eh
Thermal correction to Energy 0.439339 Eh
Thermal correction to Enthalpy 0.440283 Eh
Thermal correction to Gibbs Free Energy 0.347404 Eh
Sum of electronic and zero-point Energies -1666.397951 Eh
Sum of electronic and thermal Energies -1666.369838 Eh
Sum of electronic and thermal Enthalpies -1666.368893 Eh
Sum of electronic and thermal Free Energies -1666.461773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9713 1.5718 -0.1531 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9685 -142.6390 -170.3962 20.8518 13.7076 -2.4467

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