GENERAL INFO

Title: 000216153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26ClFN2O2
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: -1672.10889481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3764 0.8286 1.9753 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0646 -175.6045 -168.9549 -4.7054 7.4110 6.7232

JOB |

Energies

Energy Value Units
SCF Done: -1672.10889932 Eh
Zero-point correction 0.436957 Eh
Thermal correction to Energy 0.463892 Eh
Thermal correction to Enthalpy 0.464836 Eh
Thermal correction to Gibbs Free Energy 0.372074 Eh
Sum of electronic and zero-point Energies -1671.671943 Eh
Sum of electronic and thermal Energies -1671.645008 Eh
Sum of electronic and thermal Enthalpies -1671.644063 Eh
Sum of electronic and thermal Free Energies -1671.736825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3541 -0.9426 -1.9391 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2340 -174.4719 -169.7188 2.9704 -7.4686 6.9700

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