GENERAL INFO

Title: 000157595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 1 N 7 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: -1767.11905818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8956 0.8768 0.2365 7.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9717 -149.4145 -192.8357 -6.5691 3.0302 0.1220

JOB |

Energies

Energy Value Units
SCF Done: -1767.11909929 Eh
Zero-point correction 0.392237 Eh
Thermal correction to Energy 0.418616 Eh
Thermal correction to Enthalpy 0.419560 Eh
Thermal correction to Gibbs Free Energy 0.334288 Eh
Sum of electronic and zero-point Energies -1766.726863 Eh
Sum of electronic and thermal Energies -1766.700483 Eh
Sum of electronic and thermal Enthalpies -1766.699539 Eh
Sum of electronic and thermal Free Energies -1766.784811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5693 -2.4211 0.0679 7.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7441 -149.1402 -192.5770 -4.8519 -1.9636 1.0293

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