GENERAL INFO

Title: 000263342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClNO4
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: -1627.56337115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 -2.9496 2.3470 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8245 -166.0717 -174.3437 -2.8422 15.7483 12.2271

JOB |

Energies

Energy Value Units
SCF Done: -1627.56335437 Eh
Zero-point correction 0.384649 Eh
Thermal correction to Energy 0.410452 Eh
Thermal correction to Enthalpy 0.411396 Eh
Thermal correction to Gibbs Free Energy 0.324629 Eh
Sum of electronic and zero-point Energies -1627.178705 Eh
Sum of electronic and thermal Energies -1627.152903 Eh
Sum of electronic and thermal Enthalpies -1627.151959 Eh
Sum of electronic and thermal Free Energies -1627.238726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3995 -0.2399 -3.7432 3.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0266 -157.5403 -177.9522 -13.2231 -13.8918 -5.1985

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