GENERAL INFO

Title: 000003797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1020.03803782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 1.3734 1.9864 2.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4689 -143.3412 -145.5104 4.4401 -8.8849 0.6921

JOB |

Energies

Energy Value Units
SCF Done: -1020.03799622 Eh
Zero-point correction 0.416245 Eh
Thermal correction to Energy 0.439547 Eh
Thermal correction to Enthalpy 0.440491 Eh
Thermal correction to Gibbs Free Energy 0.360012 Eh
Sum of electronic and zero-point Energies -1019.621751 Eh
Sum of electronic and thermal Energies -1019.598449 Eh
Sum of electronic and thermal Enthalpies -1019.597505 Eh
Sum of electronic and thermal Free Energies -1019.677984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3164 -0.7407 2.3108 2.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5909 -145.5292 -145.0847 5.6891 6.5537 -1.8188

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