GENERAL INFO

Title: 000162229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100358
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: -1036.26219205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3352 0.4213 1.3662 2.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6435 -131.7609 -149.0789 0.6273 8.0751 3.0235

JOB |

Energies

Energy Value Units
SCF Done: -1036.26222745 Eh
Zero-point correction 0.419912 Eh
Thermal correction to Energy 0.443961 Eh
Thermal correction to Enthalpy 0.444905 Eh
Thermal correction to Gibbs Free Energy 0.363977 Eh
Sum of electronic and zero-point Energies -1035.842315 Eh
Sum of electronic and thermal Energies -1035.818267 Eh
Sum of electronic and thermal Enthalpies -1035.817322 Eh
Sum of electronic and thermal Free Energies -1035.898250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3260 0.2821 -1.4175 2.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4340 -132.7223 -148.0804 0.0039 8.2904 -5.0790

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