GENERAL INFO

Title: 000150406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99970
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: -1094.00988352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9168 -3.9938 -0.3929 4.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2238 -131.3631 -158.1350 -27.0446 -1.8987 -9.4124

JOB |

Energies

Energy Value Units
SCF Done: -1094.00984925 Eh
Zero-point correction 0.400456 Eh
Thermal correction to Energy 0.423490 Eh
Thermal correction to Enthalpy 0.424435 Eh
Thermal correction to Gibbs Free Energy 0.345952 Eh
Sum of electronic and zero-point Energies -1093.609393 Eh
Sum of electronic and thermal Energies -1093.586359 Eh
Sum of electronic and thermal Enthalpies -1093.585415 Eh
Sum of electronic and thermal Free Energies -1093.663897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8865 -3.8237 1.2644 4.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6280 -129.2652 -160.9785 25.0353 -7.3322 3.1728

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