GENERAL INFO

Title: 000173712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 N 1 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: -1937.82214382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3290 -1.1246 2.3628 5.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2248 -162.7796 -165.2640 5.5479 -4.0997 -5.7053

JOB |

Energies

Energy Value Units
SCF Done: -1937.82214322 Eh
Zero-point correction 0.390933 Eh
Thermal correction to Energy 0.415765 Eh
Thermal correction to Enthalpy 0.416709 Eh
Thermal correction to Gibbs Free Energy 0.331764 Eh
Sum of electronic and zero-point Energies -1937.431211 Eh
Sum of electronic and thermal Energies -1937.406378 Eh
Sum of electronic and thermal Enthalpies -1937.405434 Eh
Sum of electronic and thermal Free Energies -1937.490380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3057 -2.3246 1.3042 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6612 -158.2984 -169.5904 5.9539 -0.7506 -1.0371

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