GENERAL INFO

Title: 000055167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1475.81724327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5556 -3.8926 -2.7695 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2435 -178.5107 -147.9117 1.8374 -4.8858 2.9008

JOB |

Energies

Energy Value Units
SCF Done: -1475.81725590 Eh
Zero-point correction 0.422170 Eh
Thermal correction to Energy 0.448306 Eh
Thermal correction to Enthalpy 0.449251 Eh
Thermal correction to Gibbs Free Energy 0.360564 Eh
Sum of electronic and zero-point Energies -1475.395086 Eh
Sum of electronic and thermal Energies -1475.368950 Eh
Sum of electronic and thermal Enthalpies -1475.368005 Eh
Sum of electronic and thermal Free Energies -1475.456692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 -4.0253 -2.6197 5.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4840 -176.1619 -148.2071 3.2419 -4.2486 4.9595

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