GENERAL INFO

Title: 000123488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.364617834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5823 0.0331 0.1682 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7746 -145.6489 -141.6136 7.1375 -6.6363 -6.7398

JOB |

Energies

Energy Value Units
SCF Done: -984.364575503 Eh
Zero-point correction 0.452813 Eh
Thermal correction to Energy 0.478387 Eh
Thermal correction to Enthalpy 0.479331 Eh
Thermal correction to Gibbs Free Energy 0.391990 Eh
Sum of electronic and zero-point Energies -983.911763 Eh
Sum of electronic and thermal Energies -983.886189 Eh
Sum of electronic and thermal Enthalpies -983.885245 Eh
Sum of electronic and thermal Free Energies -983.972586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5831 -0.0359 0.1595 1.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4700 -138.8297 -148.7484 9.1846 -1.8085 -4.8298

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