GENERAL INFO

Title: 000224437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24Cl2N2O
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: -2032.09138958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9512 0.7077 -1.2068 1.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5677 -165.2770 -184.0336 -7.3922 -9.0518 1.5391

JOB |

Energies

Energy Value Units
SCF Done: -2032.09137624 Eh
Zero-point correction 0.420418 Eh
Thermal correction to Energy 0.447102 Eh
Thermal correction to Enthalpy 0.448046 Eh
Thermal correction to Gibbs Free Energy 0.358363 Eh
Sum of electronic and zero-point Energies -2031.670958 Eh
Sum of electronic and thermal Energies -2031.644275 Eh
Sum of electronic and thermal Enthalpies -2031.643330 Eh
Sum of electronic and thermal Free Energies -2031.733013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9054 -0.4515 1.3559 1.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2451 -165.7464 -181.8159 -5.7197 5.4282 -3.6861

Report data Creative Commons License
This HTML file Creative Commons License