GENERAL INFO

Title: 000027803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18507
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: -1496.62234974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2376 0.5834 -4.2208 5.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5746 -146.2883 -171.4357 -5.1951 3.3447 -0.8442

JOB |

Energies

Energy Value Units
SCF Done: -1496.62234317 Eh
Zero-point correction 0.417900 Eh
Thermal correction to Energy 0.442193 Eh
Thermal correction to Enthalpy 0.443137 Eh
Thermal correction to Gibbs Free Energy 0.362451 Eh
Sum of electronic and zero-point Energies -1496.204443 Eh
Sum of electronic and thermal Energies -1496.180151 Eh
Sum of electronic and thermal Enthalpies -1496.179206 Eh
Sum of electronic and thermal Free Energies -1496.259892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4465 0.4605 4.0673 5.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4971 -150.5233 -172.3416 8.0329 -3.4543 0.2222

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