GENERAL INFO

Title: 000220345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.369729985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 -2.6783 -2.8910 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1520 -139.6640 -147.6874 19.4849 6.0987 -3.9580

JOB |

Energies

Energy Value Units
SCF Done: -984.369773630 Eh
Zero-point correction 0.454280 Eh
Thermal correction to Energy 0.478674 Eh
Thermal correction to Enthalpy 0.479619 Eh
Thermal correction to Gibbs Free Energy 0.401759 Eh
Sum of electronic and zero-point Energies -983.915494 Eh
Sum of electronic and thermal Energies -983.891099 Eh
Sum of electronic and thermal Enthalpies -983.890155 Eh
Sum of electronic and thermal Free Energies -983.968015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4362 2.5823 2.8736 4.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9401 -142.1393 -148.6656 -22.0812 -6.7069 -5.0126

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