GENERAL INFO

Title: 000063689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Cl 1 N 2 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: -1795.81139088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0177 -7.6438 -1.1212 8.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3601 -174.1811 -181.7541 12.6761 14.9549 1.5208

JOB |

Energies

Energy Value Units
SCF Done: -1795.81145302 Eh
Zero-point correction 0.396942 Eh
Thermal correction to Energy 0.424928 Eh
Thermal correction to Enthalpy 0.425872 Eh
Thermal correction to Gibbs Free Energy 0.337081 Eh
Sum of electronic and zero-point Energies -1795.414511 Eh
Sum of electronic and thermal Energies -1795.386525 Eh
Sum of electronic and thermal Enthalpies -1795.385581 Eh
Sum of electronic and thermal Free Energies -1795.474372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5673 6.3573 2.7429 8.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7936 -184.3246 -176.9716 15.7940 -4.2036 13.0940

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