GENERAL INFO

Title: 000209398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 1 O 1
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: -1018.82128805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4106 -1.2579 -0.4351 1.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8447 -143.5160 -135.9970 -1.2629 3.4270 -2.6812

JOB |

Energies

Energy Value Units
SCF Done: -1018.82129522 Eh
Zero-point correction 0.393380 Eh
Thermal correction to Energy 0.415894 Eh
Thermal correction to Enthalpy 0.416838 Eh
Thermal correction to Gibbs Free Energy 0.339271 Eh
Sum of electronic and zero-point Energies -1018.427915 Eh
Sum of electronic and thermal Energies -1018.405401 Eh
Sum of electronic and thermal Enthalpies -1018.404457 Eh
Sum of electronic and thermal Free Energies -1018.482024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4397 -1.2521 -0.4233 1.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7766 -143.5440 -136.0984 -1.4426 3.3626 -2.7215

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