GENERAL INFO

Title: 000173417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1151.72860658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5435 -3.3134 0.3026 4.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0877 -136.3311 -166.3066 -2.6175 2.9930 -0.6621

JOB |

Energies

Energy Value Units
SCF Done: -1151.72863000 Eh
Zero-point correction 0.460159 Eh
Thermal correction to Energy 0.486475 Eh
Thermal correction to Enthalpy 0.487419 Eh
Thermal correction to Gibbs Free Energy 0.401855 Eh
Sum of electronic and zero-point Energies -1151.268471 Eh
Sum of electronic and thermal Energies -1151.242155 Eh
Sum of electronic and thermal Enthalpies -1151.241211 Eh
Sum of electronic and thermal Free Energies -1151.326775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2760 3.5139 -0.1027 4.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3785 -136.4439 -166.2664 0.5090 -3.0086 0.7545

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