GENERAL INFO

Title: 000042884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 N 2 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: -1497.84206370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4628 0.4628 0.8904 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2892 -165.3619 -163.6113 4.1225 10.1329 -13.1657

JOB |

Energies

Energy Value Units
SCF Done: -1497.84203181 Eh
Zero-point correction 0.441154 Eh
Thermal correction to Energy 0.466333 Eh
Thermal correction to Enthalpy 0.467277 Eh
Thermal correction to Gibbs Free Energy 0.381843 Eh
Sum of electronic and zero-point Energies -1497.400878 Eh
Sum of electronic and thermal Energies -1497.375699 Eh
Sum of electronic and thermal Enthalpies -1497.374755 Eh
Sum of electronic and thermal Free Energies -1497.460189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2174 1.0778 0.7115 1.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8681 -176.2537 -155.9273 2.2450 5.5437 -11.8465

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