GENERAL INFO

Title: 000114892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 2 O 2
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: -1571.76994604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 -3.4050 1.1757 3.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6290 -170.2566 -163.6125 3.5666 -0.5662 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -1571.76990168 Eh
Zero-point correction 0.422600 Eh
Thermal correction to Energy 0.448215 Eh
Thermal correction to Enthalpy 0.449159 Eh
Thermal correction to Gibbs Free Energy 0.360816 Eh
Sum of electronic and zero-point Energies -1571.347302 Eh
Sum of electronic and thermal Energies -1571.321687 Eh
Sum of electronic and thermal Enthalpies -1571.320742 Eh
Sum of electronic and thermal Free Energies -1571.409086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 3.4944 0.8920 3.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2626 -170.3142 -163.6229 6.2969 0.8574 0.8313

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