GENERAL INFO

Title: 000211212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29ClN2O3
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: -1649.24421912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7376 1.3382 1.4191 2.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7888 -169.6202 -170.8617 13.2522 -6.7579 -3.9828

JOB |

Energies

Energy Value Units
SCF Done: -1649.24406100 Eh
Zero-point correction 0.469505 Eh
Thermal correction to Energy 0.497738 Eh
Thermal correction to Enthalpy 0.498682 Eh
Thermal correction to Gibbs Free Energy 0.407604 Eh
Sum of electronic and zero-point Energies -1648.774556 Eh
Sum of electronic and thermal Energies -1648.746323 Eh
Sum of electronic and thermal Enthalpies -1648.745379 Eh
Sum of electronic and thermal Free Energies -1648.836457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7119 -1.5928 -1.1432 2.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0814 -171.2315 -169.5638 -11.2662 9.2515 -3.6780

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