GENERAL INFO

Title: 000212672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125265
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: -1059.44721730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8656 0.1294 1.4746 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0462 -143.1676 -153.9107 1.9783 0.5942 7.2041

JOB |

Energies

Energy Value Units
SCF Done: -1059.44716451 Eh
Zero-point correction 0.461193 Eh
Thermal correction to Energy 0.485259 Eh
Thermal correction to Enthalpy 0.486203 Eh
Thermal correction to Gibbs Free Energy 0.404765 Eh
Sum of electronic and zero-point Energies -1058.985971 Eh
Sum of electronic and thermal Energies -1058.961906 Eh
Sum of electronic and thermal Enthalpies -1058.960962 Eh
Sum of electronic and thermal Free Energies -1059.042400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9130 -0.6810 -1.2454 2.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4139 -139.7368 -156.2575 -2.7871 1.3557 2.8324

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