GENERAL INFO

Title: 000260307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25ClN2O2
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: -1609.82516210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3799 -1.8991 -1.6885 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3454 -181.1218 -162.2826 -24.8343 -7.6759 6.4854

JOB |

Energies

Energy Value Units
SCF Done: -1609.82516617 Eh
Zero-point correction 0.430795 Eh
Thermal correction to Energy 0.456014 Eh
Thermal correction to Enthalpy 0.456958 Eh
Thermal correction to Gibbs Free Energy 0.371528 Eh
Sum of electronic and zero-point Energies -1609.394371 Eh
Sum of electronic and thermal Energies -1609.369152 Eh
Sum of electronic and thermal Enthalpies -1609.368208 Eh
Sum of electronic and thermal Free Energies -1609.453638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2553 1.7973 1.8860 2.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6761 -182.3864 -162.3743 23.7857 9.9382 3.8986

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