GENERAL INFO

Title: 000197293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 1 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: -1093.99658660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3832 -2.0982 -2.0285 3.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4901 -149.0383 -154.8506 -11.3748 -2.6348 -5.1372

JOB |

Energies

Energy Value Units
SCF Done: -1093.99648251 Eh
Zero-point correction 0.400999 Eh
Thermal correction to Energy 0.422795 Eh
Thermal correction to Enthalpy 0.423739 Eh
Thermal correction to Gibbs Free Energy 0.350556 Eh
Sum of electronic and zero-point Energies -1093.595483 Eh
Sum of electronic and thermal Energies -1093.573688 Eh
Sum of electronic and thermal Enthalpies -1093.572744 Eh
Sum of electronic and thermal Free Energies -1093.645927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6638 1.8301 2.0756 3.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0114 -146.0999 -155.1290 10.7494 3.5436 -3.7025

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