GENERAL INFO

Title: 000192988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.68700940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9186 -2.5037 0.0937 12.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2077 -116.8442 -132.0760 14.5967 -4.0132 2.3933

JOB |

Energies

Energy Value Units
SCF Done: -1058.68706962 Eh
Zero-point correction 0.455223 Eh
Thermal correction to Energy 0.477413 Eh
Thermal correction to Enthalpy 0.478357 Eh
Thermal correction to Gibbs Free Energy 0.403099 Eh
Sum of electronic and zero-point Energies -1058.231846 Eh
Sum of electronic and thermal Energies -1058.209657 Eh
Sum of electronic and thermal Enthalpies -1058.208713 Eh
Sum of electronic and thermal Free Energies -1058.283970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2188 -0.3846 -0.4463 11.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5635 -120.7279 -133.4307 2.5346 1.2779 -0.2616

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