GENERAL INFO

Title: 000071532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1170.71640197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3110 -2.1899 0.9465 20.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6595 -128.7286 -148.9250 15.1906 0.1901 4.1030

JOB |

Energies

Energy Value Units
SCF Done: -1170.71627222 Eh
Zero-point correction 0.443596 Eh
Thermal correction to Energy 0.466567 Eh
Thermal correction to Enthalpy 0.467511 Eh
Thermal correction to Gibbs Free Energy 0.390102 Eh
Sum of electronic and zero-point Energies -1170.272677 Eh
Sum of electronic and thermal Energies -1170.249706 Eh
Sum of electronic and thermal Enthalpies -1170.248761 Eh
Sum of electronic and thermal Free Energies -1170.326171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1728 0.4920 -1.2950 19.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7388 -131.0002 -148.7162 -6.6945 0.9932 4.3113

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