GENERAL INFO

Title: 000217743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132165
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: -1589.48031965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7739 -4.7105 -5.6582 7.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9797 -145.4949 -155.5775 -0.1031 0.4373 -1.0175

JOB |

Energies

Energy Value Units
SCF Done: -1589.48026157 Eh
Zero-point correction 0.376299 Eh
Thermal correction to Energy 0.402782 Eh
Thermal correction to Enthalpy 0.403726 Eh
Thermal correction to Gibbs Free Energy 0.316116 Eh
Sum of electronic and zero-point Energies -1589.103963 Eh
Sum of electronic and thermal Energies -1589.077479 Eh
Sum of electronic and thermal Enthalpies -1589.076535 Eh
Sum of electronic and thermal Free Energies -1589.164145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4534 -5.8252 4.5457 7.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0727 -142.2815 -155.9375 -0.3925 -0.3261 2.1413

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