GENERAL INFO

Title: 000226373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClNO4
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: -1589.52703547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7759 2.2488 4.2382 6.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8602 -154.1005 -160.0255 -0.9190 -22.6842 1.2577

JOB |

Energies

Energy Value Units
SCF Done: -1589.52700140 Eh
Zero-point correction 0.379339 Eh
Thermal correction to Energy 0.404478 Eh
Thermal correction to Enthalpy 0.405422 Eh
Thermal correction to Gibbs Free Energy 0.320529 Eh
Sum of electronic and zero-point Energies -1589.147663 Eh
Sum of electronic and thermal Energies -1589.122523 Eh
Sum of electronic and thermal Enthalpies -1589.121579 Eh
Sum of electronic and thermal Free Energies -1589.206472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8698 -1.3107 -4.5369 6.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1795 -154.3909 -160.8018 -2.0143 23.1118 1.4790

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