GENERAL INFO

Title: 000057955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1091.57512723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8911 -4.4560 -2.0802 5.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1770 -153.9858 -137.8928 -4.5826 -7.5419 6.7673

JOB |

Energies

Energy Value Units
SCF Done: -1091.57516019 Eh
Zero-point correction 0.434745 Eh
Thermal correction to Energy 0.459978 Eh
Thermal correction to Enthalpy 0.460922 Eh
Thermal correction to Gibbs Free Energy 0.377890 Eh
Sum of electronic and zero-point Energies -1091.140415 Eh
Sum of electronic and thermal Energies -1091.115182 Eh
Sum of electronic and thermal Enthalpies -1091.114238 Eh
Sum of electronic and thermal Free Energies -1091.197270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5417 4.9018 1.1646 5.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7936 -149.4686 -140.9949 7.9281 6.0942 10.0632

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