GENERAL INFO

Title: 000029256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1364.03575062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8738 0.3848 0.3989 2.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5001 -133.8325 -142.6173 -0.5506 4.1555 2.9124

JOB |

Energies

Energy Value Units
SCF Done: -1364.03574240 Eh
Zero-point correction 0.369534 Eh
Thermal correction to Energy 0.390489 Eh
Thermal correction to Enthalpy 0.391433 Eh
Thermal correction to Gibbs Free Energy 0.318602 Eh
Sum of electronic and zero-point Energies -1363.666208 Eh
Sum of electronic and thermal Energies -1363.645254 Eh
Sum of electronic and thermal Enthalpies -1363.644310 Eh
Sum of electronic and thermal Free Energies -1363.717140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8437 0.4989 0.4815 2.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7840 -133.7999 -142.8515 -0.3723 4.2660 2.8045

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