GENERAL INFO

Title: 000241483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24ClNO4
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: -1742.92931565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4204 -2.8928 2.1899 4.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3327 -172.5091 -180.2886 -19.2542 9.9615 -2.4394

JOB |

Energies

Energy Value Units
SCF Done: -1742.92926809 Eh
Zero-point correction 0.420845 Eh
Thermal correction to Energy 0.451090 Eh
Thermal correction to Enthalpy 0.452034 Eh
Thermal correction to Gibbs Free Energy 0.353190 Eh
Sum of electronic and zero-point Energies -1742.508423 Eh
Sum of electronic and thermal Energies -1742.478178 Eh
Sum of electronic and thermal Enthalpies -1742.477234 Eh
Sum of electronic and thermal Free Energies -1742.576078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1412 -3.6621 2.0775 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4143 -159.8549 -179.9479 -12.3887 6.8473 -5.5334

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