GENERAL INFO

Title: 000078909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.09244448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1872 1.6502 0.4001 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7772 -156.9594 -157.7122 -11.7627 -5.3148 -2.7476

JOB |

Energies

Energy Value Units
SCF Done: -1063.09233681 Eh
Zero-point correction 0.525817 Eh
Thermal correction to Energy 0.551807 Eh
Thermal correction to Enthalpy 0.552751 Eh
Thermal correction to Gibbs Free Energy 0.466202 Eh
Sum of electronic and zero-point Energies -1062.566520 Eh
Sum of electronic and thermal Energies -1062.540530 Eh
Sum of electronic and thermal Enthalpies -1062.539586 Eh
Sum of electronic and thermal Free Energies -1062.626135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1921 -1.6424 -0.3903 3.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5538 -159.6955 -155.3886 -13.3843 -1.5796 1.6587

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