GENERAL INFO

Title: 000211922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClN2O4
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: -1723.20428546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0127 -0.3606 -0.1227 7.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7056 -170.8630 -178.3442 -7.1193 -8.2339 1.7484

JOB |

Energies

Energy Value Units
SCF Done: -1723.20428390 Eh
Zero-point correction 0.451231 Eh
Thermal correction to Energy 0.480906 Eh
Thermal correction to Enthalpy 0.481850 Eh
Thermal correction to Gibbs Free Energy 0.386952 Eh
Sum of electronic and zero-point Energies -1722.753053 Eh
Sum of electronic and thermal Energies -1722.723378 Eh
Sum of electronic and thermal Enthalpies -1722.722434 Eh
Sum of electronic and thermal Free Energies -1722.817332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0099 -0.4333 0.0110 7.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7545 -170.9333 -178.0913 6.6255 -8.3752 -1.7483

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