GENERAL INFO

Title: 000253019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO
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: -980.761019870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4179 -2.4399 1.5164 3.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4572 -133.9854 -134.2106 -3.2266 -0.5990 -1.4470

JOB |

Energies

Energy Value Units
SCF Done: -980.761101184 Eh
Zero-point correction 0.388140 Eh
Thermal correction to Energy 0.409562 Eh
Thermal correction to Enthalpy 0.410506 Eh
Thermal correction to Gibbs Free Energy 0.337292 Eh
Sum of electronic and zero-point Energies -980.372962 Eh
Sum of electronic and thermal Energies -980.351539 Eh
Sum of electronic and thermal Enthalpies -980.350595 Eh
Sum of electronic and thermal Free Energies -980.423810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9533 -2.4955 1.7692 3.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7275 -135.3632 -133.9238 -3.4893 -0.1260 -1.1378

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