GENERAL INFO

Title: 000048041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1113.61445551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0815 6.4388 -2.8134 7.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3698 -158.5440 -149.1535 -3.8010 8.5558 -2.1032

JOB |

Energies

Energy Value Units
SCF Done: -1113.61446455 Eh
Zero-point correction 0.456798 Eh
Thermal correction to Energy 0.481165 Eh
Thermal correction to Enthalpy 0.482109 Eh
Thermal correction to Gibbs Free Energy 0.401831 Eh
Sum of electronic and zero-point Energies -1113.157666 Eh
Sum of electronic and thermal Energies -1113.133300 Eh
Sum of electronic and thermal Enthalpies -1113.132355 Eh
Sum of electronic and thermal Free Energies -1113.212634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9107 5.9647 -3.3635 7.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3427 -162.0002 -150.9508 -0.7742 7.7564 0.8823

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