GENERAL INFO

Title: 000260278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O3
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: -1570.76845681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 3.3894 -0.8837 3.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8981 -164.2635 -152.1953 0.4927 -13.0624 -4.8542

JOB |

Energies

Energy Value Units
SCF Done: -1570.76851223 Eh
Zero-point correction 0.415663 Eh
Thermal correction to Energy 0.440829 Eh
Thermal correction to Enthalpy 0.441773 Eh
Thermal correction to Gibbs Free Energy 0.356202 Eh
Sum of electronic and zero-point Energies -1570.352849 Eh
Sum of electronic and thermal Energies -1570.327683 Eh
Sum of electronic and thermal Enthalpies -1570.326739 Eh
Sum of electronic and thermal Free Energies -1570.412310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2951 -3.4557 0.4981 3.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9413 -162.7291 -153.2250 -2.9175 13.0702 -4.7808

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