GENERAL INFO

Title: 000248917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22ClNO4
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: -1779.78042305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6947 -2.4108 -0.0692 2.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0563 -190.2010 -180.9788 -1.5830 -9.0149 -14.4201

JOB |

Energies

Energy Value Units
SCF Done: -1779.78040889 Eh
Zero-point correction 0.408771 Eh
Thermal correction to Energy 0.437293 Eh
Thermal correction to Enthalpy 0.438237 Eh
Thermal correction to Gibbs Free Energy 0.344879 Eh
Sum of electronic and zero-point Energies -1779.371638 Eh
Sum of electronic and thermal Energies -1779.343116 Eh
Sum of electronic and thermal Enthalpies -1779.342172 Eh
Sum of electronic and thermal Free Energies -1779.435530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 -2.4921 0.0816 2.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3989 -189.8780 -179.3137 -5.4167 -11.0754 -11.7703

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