GENERAL INFO

Title: 000180179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Cl 1 N 2 O 3
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: -1720.63616980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2756 1.1519 -3.0327 4.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5688 -187.6260 -187.8541 2.9267 -8.4192 16.0605

JOB |

Energies

Energy Value Units
SCF Done: -1720.63613838 Eh
Zero-point correction 0.389504 Eh
Thermal correction to Energy 0.416691 Eh
Thermal correction to Enthalpy 0.417635 Eh
Thermal correction to Gibbs Free Energy 0.329199 Eh
Sum of electronic and zero-point Energies -1720.246634 Eh
Sum of electronic and thermal Energies -1720.219447 Eh
Sum of electronic and thermal Enthalpies -1720.218503 Eh
Sum of electronic and thermal Free Energies -1720.306939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4480 1.5347 -3.5918 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3016 -181.3459 -192.7295 -6.1893 1.3503 16.8156

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