GENERAL INFO

Title: 000021875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1442.52897723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3192 -2.2862 0.5392 4.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1191 -148.1941 -152.5388 12.6326 -6.4646 -1.5683

JOB |

Energies

Energy Value Units
SCF Done: -1442.52882467 Eh
Zero-point correction 0.427164 Eh
Thermal correction to Energy 0.449160 Eh
Thermal correction to Enthalpy 0.450104 Eh
Thermal correction to Gibbs Free Energy 0.371724 Eh
Sum of electronic and zero-point Energies -1442.101661 Eh
Sum of electronic and thermal Energies -1442.079665 Eh
Sum of electronic and thermal Enthalpies -1442.078721 Eh
Sum of electronic and thermal Free Energies -1442.157101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4378 2.1616 -0.2020 4.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4530 -145.9378 -152.5969 -11.2410 4.4258 -1.6893

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