GENERAL INFO

Title: 000063607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 Cl 1 N 3 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: -1625.67460025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6930 3.2922 -1.1580 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4888 -176.9527 -177.8358 -10.8058 1.2968 3.5524

JOB |

Energies

Energy Value Units
SCF Done: -1625.67459737 Eh
Zero-point correction 0.401574 Eh
Thermal correction to Energy 0.427616 Eh
Thermal correction to Enthalpy 0.428560 Eh
Thermal correction to Gibbs Free Energy 0.338310 Eh
Sum of electronic and zero-point Energies -1625.273023 Eh
Sum of electronic and thermal Energies -1625.246981 Eh
Sum of electronic and thermal Enthalpies -1625.246037 Eh
Sum of electronic and thermal Free Energies -1625.336288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 -3.2633 1.2086 3.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0033 -175.0182 -177.9848 10.8062 -1.4639 3.3698

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