GENERAL INFO

Title: 000071490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1038.87071725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8184 -0.8175 -0.8309 7.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9241 -123.5395 -135.1997 -1.9793 7.1401 3.2518

JOB |

Energies

Energy Value Units
SCF Done: -1038.87071424 Eh
Zero-point correction 0.467855 Eh
Thermal correction to Energy 0.491135 Eh
Thermal correction to Enthalpy 0.492079 Eh
Thermal correction to Gibbs Free Energy 0.415134 Eh
Sum of electronic and zero-point Energies -1038.402859 Eh
Sum of electronic and thermal Energies -1038.379579 Eh
Sum of electronic and thermal Enthalpies -1038.378635 Eh
Sum of electronic and thermal Free Energies -1038.455580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7634 -0.9378 -0.8358 6.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8640 -123.0299 -135.9280 2.7431 6.4623 2.3387

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