GENERAL INFO

Title: 000199051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: -1719.46213367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3112 -3.6771 2.0187 5.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0568 -185.4702 -182.5890 -5.7690 -0.1940 -0.0420

JOB |

Energies

Energy Value Units
SCF Done: -1719.46212098 Eh
Zero-point correction 0.370201 Eh
Thermal correction to Energy 0.396278 Eh
Thermal correction to Enthalpy 0.397222 Eh
Thermal correction to Gibbs Free Energy 0.309127 Eh
Sum of electronic and zero-point Energies -1719.091920 Eh
Sum of electronic and thermal Energies -1719.065843 Eh
Sum of electronic and thermal Enthalpies -1719.064899 Eh
Sum of electronic and thermal Free Energies -1719.152994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0575 4.0831 1.5952 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3718 -185.4886 -182.9999 -7.1715 0.2714 0.4979

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