GENERAL INFO

Title: 000120816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1135.79901334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 -1.0171 1.2385 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8284 -155.9398 -144.2128 -0.3861 -5.4261 2.6638

JOB |

Energies

Energy Value Units
SCF Done: -1135.79905098 Eh
Zero-point correction 0.481970 Eh
Thermal correction to Energy 0.510401 Eh
Thermal correction to Enthalpy 0.511345 Eh
Thermal correction to Gibbs Free Energy 0.422351 Eh
Sum of electronic and zero-point Energies -1135.317081 Eh
Sum of electronic and thermal Energies -1135.288650 Eh
Sum of electronic and thermal Enthalpies -1135.287706 Eh
Sum of electronic and thermal Free Energies -1135.376700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5985 -1.0708 0.9981 2.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0754 -156.7779 -143.8473 -0.2019 -5.5847 0.9978

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