GENERAL INFO

Title: 000241484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25Cl2NO2
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: -2053.21148691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2358 3.7622 -4.4434 7.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8252 -184.1512 -172.7130 19.5510 3.7038 8.6124

JOB |

Energies

Energy Value Units
SCF Done: -2053.21134285 Eh
Zero-point correction 0.432588 Eh
Thermal correction to Energy 0.458716 Eh
Thermal correction to Enthalpy 0.459661 Eh
Thermal correction to Gibbs Free Energy 0.374819 Eh
Sum of electronic and zero-point Energies -2052.778755 Eh
Sum of electronic and thermal Energies -2052.752626 Eh
Sum of electronic and thermal Enthalpies -2052.751682 Eh
Sum of electronic and thermal Free Energies -2052.836524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0122 3.6186 3.6917 7.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3256 -179.6070 -170.8281 -16.3280 7.6699 -6.1965

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