GENERAL INFO

Title: 000114382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94156
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: -984.360821061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 -0.3303 -1.4277 1.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3556 -138.1210 -138.9966 -6.8786 -5.4862 -0.3365

JOB |

Energies

Energy Value Units
SCF Done: -984.360763513 Eh
Zero-point correction 0.451902 Eh
Thermal correction to Energy 0.476103 Eh
Thermal correction to Enthalpy 0.477047 Eh
Thermal correction to Gibbs Free Energy 0.396411 Eh
Sum of electronic and zero-point Energies -983.908861 Eh
Sum of electronic and thermal Energies -983.884661 Eh
Sum of electronic and thermal Enthalpies -983.883716 Eh
Sum of electronic and thermal Free Energies -983.964353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0046 0.1864 -1.4554 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6889 -136.1778 -139.1883 -6.7935 5.2014 -0.3099

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