GENERAL INFO

Title: 000013999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 3 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: -1586.59990116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8266 2.7396 -0.1793 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5427 -172.7294 -163.5370 -9.4090 -13.7562 6.3033

JOB |

Energies

Energy Value Units
SCF Done: -1586.59988890 Eh
Zero-point correction 0.390811 Eh
Thermal correction to Energy 0.413616 Eh
Thermal correction to Enthalpy 0.414560 Eh
Thermal correction to Gibbs Free Energy 0.337020 Eh
Sum of electronic and zero-point Energies -1586.209078 Eh
Sum of electronic and thermal Energies -1586.186273 Eh
Sum of electronic and thermal Enthalpies -1586.185329 Eh
Sum of electronic and thermal Free Energies -1586.262869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5037 1.8141 -1.6337 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9439 -156.7646 -173.2408 -11.8303 -4.0391 7.6637

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