GENERAL INFO

Title: 000040933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 Cl 1 N 1 O 2
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: -1551.00110776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3558 -3.8422 0.2810 5.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0155 -164.2970 -153.1490 -6.7697 -12.9507 -7.2627

JOB |

Energies

Energy Value Units
SCF Done: -1551.00113438 Eh
Zero-point correction 0.345615 Eh
Thermal correction to Energy 0.368722 Eh
Thermal correction to Enthalpy 0.369666 Eh
Thermal correction to Gibbs Free Energy 0.288380 Eh
Sum of electronic and zero-point Energies -1550.655519 Eh
Sum of electronic and thermal Energies -1550.632412 Eh
Sum of electronic and thermal Enthalpies -1550.631468 Eh
Sum of electronic and thermal Free Energies -1550.712754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3954 2.6032 -0.0710 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6986 -157.9203 -154.5874 -6.7612 14.8610 3.1996

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