GENERAL INFO

Title: 000058782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 3
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: -1135.85232664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8007 -1.4045 -0.5876 2.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9271 -149.8452 -157.2325 -0.6802 4.3994 -0.7621

JOB |

Energies

Energy Value Units
SCF Done: -1135.85229281 Eh
Zero-point correction 0.489778 Eh
Thermal correction to Energy 0.513921 Eh
Thermal correction to Enthalpy 0.514865 Eh
Thermal correction to Gibbs Free Energy 0.433891 Eh
Sum of electronic and zero-point Energies -1135.362514 Eh
Sum of electronic and thermal Energies -1135.338372 Eh
Sum of electronic and thermal Enthalpies -1135.337428 Eh
Sum of electronic and thermal Free Energies -1135.418402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9561 1.2526 -0.4064 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0944 -149.7939 -157.1557 0.3823 -4.1794 1.9261

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