GENERAL INFO

Title: 000016750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1137.03855159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8370 0.5163 -1.0506 1.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5370 -153.8126 -156.1163 6.8175 13.8077 -6.2230

JOB |

Energies

Energy Value Units
SCF Done: -1137.03850972 Eh
Zero-point correction 0.509964 Eh
Thermal correction to Energy 0.536957 Eh
Thermal correction to Enthalpy 0.537901 Eh
Thermal correction to Gibbs Free Energy 0.446566 Eh
Sum of electronic and zero-point Energies -1136.528546 Eh
Sum of electronic and thermal Energies -1136.501553 Eh
Sum of electronic and thermal Enthalpies -1136.500609 Eh
Sum of electronic and thermal Free Energies -1136.591943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8255 -0.6168 -1.0039 1.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7863 -152.6401 -157.2811 5.8602 -14.4493 5.7058

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