GENERAL INFO

Title: 000166087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3 O 2
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: -1202.22137589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9747 -2.2452 0.1733 4.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5313 -146.3560 -166.5934 -11.0336 0.1073 -0.2117

JOB |

Energies

Energy Value Units
SCF Done: -1202.22136237 Eh
Zero-point correction 0.387984 Eh
Thermal correction to Energy 0.411737 Eh
Thermal correction to Enthalpy 0.412681 Eh
Thermal correction to Gibbs Free Energy 0.333785 Eh
Sum of electronic and zero-point Energies -1201.833379 Eh
Sum of electronic and thermal Energies -1201.809625 Eh
Sum of electronic and thermal Enthalpies -1201.808681 Eh
Sum of electronic and thermal Free Energies -1201.887577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0514 2.0807 -0.3583 4.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7845 -147.5049 -166.4612 10.2208 -1.3402 -1.4046

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