GENERAL INFO

Title: 000017034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1059.87969336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.0204 -0.3843 -1.1074 20.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6769 -126.3657 -139.5030 5.5682 -2.5848 -3.8261

JOB |

Energies

Energy Value Units
SCF Done: -1059.87955714 Eh
Zero-point correction 0.472210 Eh
Thermal correction to Energy 0.496387 Eh
Thermal correction to Enthalpy 0.497331 Eh
Thermal correction to Gibbs Free Energy 0.418359 Eh
Sum of electronic and zero-point Energies -1059.407347 Eh
Sum of electronic and thermal Energies -1059.383170 Eh
Sum of electronic and thermal Enthalpies -1059.382226 Eh
Sum of electronic and thermal Free Energies -1059.461198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6506 -0.2488 0.7014 18.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5211 -124.9196 -140.3144 -8.4843 -1.6277 -1.2014

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