GENERAL INFO

Title: 000179175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 3
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: -1222.01588449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5536 0.8250 2.6819 3.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2962 -160.6028 -161.4087 7.0203 -1.5191 -6.5337

JOB |

Energies

Energy Value Units
SCF Done: -1222.01585908 Eh
Zero-point correction 0.372801 Eh
Thermal correction to Energy 0.398039 Eh
Thermal correction to Enthalpy 0.398983 Eh
Thermal correction to Gibbs Free Energy 0.310965 Eh
Sum of electronic and zero-point Energies -1221.643058 Eh
Sum of electronic and thermal Energies -1221.617820 Eh
Sum of electronic and thermal Enthalpies -1221.616876 Eh
Sum of electronic and thermal Free Energies -1221.704894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5345 2.8182 0.1630 3.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8322 -164.7580 -157.7653 -0.2066 -6.2529 -5.0521

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