GENERAL INFO

Title: 000201188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.30564819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0370 2.0892 1.5100 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7012 -147.7066 -142.3569 -1.6504 1.8143 -6.6835

JOB |

Energies

Energy Value Units
SCF Done: -1036.30564874 Eh
Zero-point correction 0.424993 Eh
Thermal correction to Energy 0.445921 Eh
Thermal correction to Enthalpy 0.446865 Eh
Thermal correction to Gibbs Free Energy 0.377814 Eh
Sum of electronic and zero-point Energies -1035.880655 Eh
Sum of electronic and thermal Energies -1035.859728 Eh
Sum of electronic and thermal Enthalpies -1035.858784 Eh
Sum of electronic and thermal Free Energies -1035.927835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0257 -2.0984 1.5125 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2053 -147.5103 -142.3098 -1.7080 -1.6072 6.6026

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