GENERAL INFO

Title: 000290595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO
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: -1016.43254771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2096 2.9769 -2.1520 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1966 -157.8115 -136.2274 12.9370 8.0613 -1.0919

JOB |

Energies

Energy Value Units
SCF Done: -1016.43250416 Eh
Zero-point correction 0.348806 Eh
Thermal correction to Energy 0.370467 Eh
Thermal correction to Enthalpy 0.371411 Eh
Thermal correction to Gibbs Free Energy 0.293751 Eh
Sum of electronic and zero-point Energies -1016.083698 Eh
Sum of electronic and thermal Energies -1016.062037 Eh
Sum of electronic and thermal Enthalpies -1016.061093 Eh
Sum of electronic and thermal Free Energies -1016.138754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9009 3.2768 -1.8453 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8060 -160.5596 -137.5664 7.1137 7.5090 -4.2227

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