GENERAL INFO

Title: 000002800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 Cl 1 N 1 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: -1595.93369855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 -1.5715 1.4384 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6825 -177.5904 -175.2087 1.8348 3.2536 -2.4583

JOB |

Energies

Energy Value Units
SCF Done: -1595.93367399 Eh
Zero-point correction 0.467378 Eh
Thermal correction to Energy 0.495867 Eh
Thermal correction to Enthalpy 0.496811 Eh
Thermal correction to Gibbs Free Energy 0.403648 Eh
Sum of electronic and zero-point Energies -1595.466296 Eh
Sum of electronic and thermal Energies -1595.437807 Eh
Sum of electronic and thermal Enthalpies -1595.436863 Eh
Sum of electronic and thermal Free Energies -1595.530026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0640 1.6387 1.3205 2.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0816 -176.7476 -175.5077 2.4223 -2.4830 2.8366

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