GENERAL INFO

Title: 000182795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Cl 1 N 3 O 1
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: -1626.85463673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6641 -1.5976 0.4516 1.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5732 -180.8234 -184.0203 7.4421 -20.9747 -5.3201

JOB |

Energies

Energy Value Units
SCF Done: -1626.85463042 Eh
Zero-point correction 0.423235 Eh
Thermal correction to Energy 0.449932 Eh
Thermal correction to Enthalpy 0.450876 Eh
Thermal correction to Gibbs Free Energy 0.364166 Eh
Sum of electronic and zero-point Energies -1626.431395 Eh
Sum of electronic and thermal Energies -1626.404698 Eh
Sum of electronic and thermal Enthalpies -1626.403754 Eh
Sum of electronic and thermal Free Energies -1626.490464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 0.4796 1.5619 1.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6660 -182.6963 -181.8773 -22.1942 -6.6899 4.2455

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