GENERAL INFO

Title: 000203095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120949
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: -1113.60286661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 -1.3743 0.1132 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8125 -150.3738 -148.3072 -5.3768 -10.0143 2.0771

JOB |

Energies

Energy Value Units
SCF Done: -1113.60287814 Eh
Zero-point correction 0.455660 Eh
Thermal correction to Energy 0.480664 Eh
Thermal correction to Enthalpy 0.481608 Eh
Thermal correction to Gibbs Free Energy 0.396535 Eh
Sum of electronic and zero-point Energies -1113.147218 Eh
Sum of electronic and thermal Energies -1113.122214 Eh
Sum of electronic and thermal Enthalpies -1113.121270 Eh
Sum of electronic and thermal Free Energies -1113.206343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2554 1.3657 -0.3362 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1785 -150.1463 -148.8287 7.1885 8.9141 2.3670

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