GENERAL INFO

Title: 000042276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.03454348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3986 0.7860 2.6003 18.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9854 -135.3510 -146.2520 1.2563 2.7772 -0.8294

JOB |

Energies

Energy Value Units
SCF Done: -1135.03454786 Eh
Zero-point correction 0.477522 Eh
Thermal correction to Energy 0.503776 Eh
Thermal correction to Enthalpy 0.504721 Eh
Thermal correction to Gibbs Free Energy 0.419471 Eh
Sum of electronic and zero-point Energies -1134.557026 Eh
Sum of electronic and thermal Energies -1134.530772 Eh
Sum of electronic and thermal Enthalpies -1134.529827 Eh
Sum of electronic and thermal Free Energies -1134.615077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0559 -0.4749 -1.6774 17.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9087 -135.3310 -146.1592 -1.1685 3.5569 0.5159

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