GENERAL INFO

Title: 000178294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104701
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: -1091.59292884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3421 -1.8609 -0.1296 2.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9298 -142.1751 -133.1751 17.2844 -1.9753 2.8713

JOB |

Energies

Energy Value Units
SCF Done: -1091.59284499 Eh
Zero-point correction 0.434293 Eh
Thermal correction to Energy 0.461000 Eh
Thermal correction to Enthalpy 0.461944 Eh
Thermal correction to Gibbs Free Energy 0.376324 Eh
Sum of electronic and zero-point Energies -1091.158552 Eh
Sum of electronic and thermal Energies -1091.131845 Eh
Sum of electronic and thermal Enthalpies -1091.130901 Eh
Sum of electronic and thermal Free Energies -1091.216521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6349 -1.6076 0.1609 2.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4403 -135.6915 -134.4290 16.5188 -4.9118 4.1350

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