GENERAL INFO

Title: 000115639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93778
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: -1151.66963266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1952 1.4610 -1.7779 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3958 -167.6526 -156.1846 -14.6104 6.0584 3.7243

JOB |

Energies

Energy Value Units
SCF Done: -1151.66963786 Eh
Zero-point correction 0.464311 Eh
Thermal correction to Energy 0.488209 Eh
Thermal correction to Enthalpy 0.489154 Eh
Thermal correction to Gibbs Free Energy 0.409358 Eh
Sum of electronic and zero-point Energies -1151.205326 Eh
Sum of electronic and thermal Energies -1151.181428 Eh
Sum of electronic and thermal Enthalpies -1151.180484 Eh
Sum of electronic and thermal Free Energies -1151.260280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4212 1.2158 1.5237 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3913 -160.5353 -155.4080 17.2716 1.2156 -0.7093

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