GENERAL INFO

Title: 000132447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 2 N 2 O 2
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: -2109.65804676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2592 4.2986 2.5218 8.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1461 -174.9776 -189.1650 3.0784 6.2890 -3.9295

JOB |

Energies

Energy Value Units
SCF Done: -2109.65796597 Eh
Zero-point correction 0.470743 Eh
Thermal correction to Energy 0.499773 Eh
Thermal correction to Enthalpy 0.500717 Eh
Thermal correction to Gibbs Free Energy 0.407436 Eh
Sum of electronic and zero-point Energies -2109.187222 Eh
Sum of electronic and thermal Energies -2109.158193 Eh
Sum of electronic and thermal Enthalpies -2109.157249 Eh
Sum of electronic and thermal Free Energies -2109.250529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4578 -4.1729 -2.2173 8.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1193 -173.2995 -188.1494 0.1108 -3.7054 -2.4748

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