GENERAL INFO

Title: 000055240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1494.44414739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 -3.8089 -0.1934 3.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1527 -141.1655 -158.7577 11.9224 5.3271 -2.5519

JOB |

Energies

Energy Value Units
SCF Done: -1494.44405378 Eh
Zero-point correction 0.389039 Eh
Thermal correction to Energy 0.411912 Eh
Thermal correction to Enthalpy 0.412856 Eh
Thermal correction to Gibbs Free Energy 0.333417 Eh
Sum of electronic and zero-point Energies -1494.055015 Eh
Sum of electronic and thermal Energies -1494.032142 Eh
Sum of electronic and thermal Enthalpies -1494.031197 Eh
Sum of electronic and thermal Free Energies -1494.110637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 -3.7680 -0.6241 3.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4237 -140.8597 -159.0829 14.2758 6.6463 -0.5510

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