GENERAL INFO

Title: 000005516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2775
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: -1595.93606404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9062 -1.8529 0.7489 2.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3360 -189.7023 -175.6839 2.6653 2.5700 -0.9466

JOB |

Energies

Energy Value Units
SCF Done: -1595.93605727 Eh
Zero-point correction 0.468091 Eh
Thermal correction to Energy 0.496446 Eh
Thermal correction to Enthalpy 0.497390 Eh
Thermal correction to Gibbs Free Energy 0.405105 Eh
Sum of electronic and zero-point Energies -1595.467967 Eh
Sum of electronic and thermal Energies -1595.439611 Eh
Sum of electronic and thermal Enthalpies -1595.438667 Eh
Sum of electronic and thermal Free Energies -1595.530953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 -1.8485 0.6677 2.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6956 -188.2808 -175.8630 3.8123 1.6703 -1.6198

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