GENERAL INFO

Title: 000014999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1134.62674841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 -0.0448 0.8250 1.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9472 -146.0436 -153.5400 5.0629 -3.7409 3.4725

JOB |

Energies

Energy Value Units
SCF Done: -1134.62674908 Eh
Zero-point correction 0.460407 Eh
Thermal correction to Energy 0.487916 Eh
Thermal correction to Enthalpy 0.488860 Eh
Thermal correction to Gibbs Free Energy 0.399355 Eh
Sum of electronic and zero-point Energies -1134.166342 Eh
Sum of electronic and thermal Energies -1134.138833 Eh
Sum of electronic and thermal Enthalpies -1134.137889 Eh
Sum of electronic and thermal Free Energies -1134.227394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9709 0.0475 -0.7836 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9321 -146.3096 -153.5945 -4.9299 2.9916 3.8441

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