GENERAL INFO

Title: 000027801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1496.62926704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3847 -2.8954 2.1045 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4460 -165.1425 -167.8971 -3.1122 6.0011 -8.5881

JOB |

Energies

Energy Value Units
SCF Done: -1496.62923741 Eh
Zero-point correction 0.417557 Eh
Thermal correction to Energy 0.442150 Eh
Thermal correction to Enthalpy 0.443094 Eh
Thermal correction to Gibbs Free Energy 0.361350 Eh
Sum of electronic and zero-point Energies -1496.211680 Eh
Sum of electronic and thermal Energies -1496.187087 Eh
Sum of electronic and thermal Enthalpies -1496.186143 Eh
Sum of electronic and thermal Free Energies -1496.267888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9636 -4.0060 -2.0900 4.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6604 -162.5735 -163.9696 -6.8767 12.2588 3.8830

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