GENERAL INFO

Title: 000257261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19ClN2O
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: -1493.12767909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1585 0.9472 1.1530 5.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5141 -157.3762 -157.2142 8.1208 10.4541 7.7534

JOB |

Energies

Energy Value Units
SCF Done: -1493.12766833 Eh
Zero-point correction 0.353467 Eh
Thermal correction to Energy 0.376102 Eh
Thermal correction to Enthalpy 0.377046 Eh
Thermal correction to Gibbs Free Energy 0.297430 Eh
Sum of electronic and zero-point Energies -1492.774201 Eh
Sum of electronic and thermal Energies -1492.751566 Eh
Sum of electronic and thermal Enthalpies -1492.750622 Eh
Sum of electronic and thermal Free Energies -1492.830239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2029 -0.4147 -1.2653 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6552 -159.1071 -156.8564 -9.4458 -11.0829 6.9311

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