GENERAL INFO

Title: 000215171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.48582192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0614 -1.6518 -1.2725 2.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3470 -152.1981 -145.1458 -5.4863 -0.1974 3.1124

JOB |

Energies

Energy Value Units
SCF Done: -1059.48572871 Eh
Zero-point correction 0.461681 Eh
Thermal correction to Energy 0.485906 Eh
Thermal correction to Enthalpy 0.486850 Eh
Thermal correction to Gibbs Free Energy 0.402400 Eh
Sum of electronic and zero-point Energies -1059.024047 Eh
Sum of electronic and thermal Energies -1058.999823 Eh
Sum of electronic and thermal Enthalpies -1058.998879 Eh
Sum of electronic and thermal Free Energies -1059.083328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8935 1.7729 1.2370 2.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5417 -152.7861 -145.3305 4.0940 0.7050 3.2690

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