GENERAL INFO

Title: 000207468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123544
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: -1063.09882006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0114 -2.3549 0.0529 3.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2546 -161.0197 -156.0058 1.3577 -1.3808 -2.3554

JOB |

Energies

Energy Value Units
SCF Done: -1063.09862909 Eh
Zero-point correction 0.525023 Eh
Thermal correction to Energy 0.552209 Eh
Thermal correction to Enthalpy 0.553153 Eh
Thermal correction to Gibbs Free Energy 0.465201 Eh
Sum of electronic and zero-point Energies -1062.573607 Eh
Sum of electronic and thermal Energies -1062.546420 Eh
Sum of electronic and thermal Enthalpies -1062.545476 Eh
Sum of electronic and thermal Free Energies -1062.633428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0572 2.2865 0.1953 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7650 -162.0429 -155.5726 2.2057 2.8666 1.5772

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