GENERAL INFO

Title: 000215721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO3
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: -1134.65064376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5300 -0.1535 -1.1332 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2912 -167.8796 -152.4172 10.1412 -20.6384 -2.6858

JOB |

Energies

Energy Value Units
SCF Done: -1134.65059508 Eh
Zero-point correction 0.461973 Eh
Thermal correction to Energy 0.489115 Eh
Thermal correction to Enthalpy 0.490059 Eh
Thermal correction to Gibbs Free Energy 0.399121 Eh
Sum of electronic and zero-point Energies -1134.188622 Eh
Sum of electronic and thermal Energies -1134.161480 Eh
Sum of electronic and thermal Enthalpies -1134.160536 Eh
Sum of electronic and thermal Free Energies -1134.251474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4747 0.3306 -1.2599 3.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3440 -168.8321 -154.8681 11.3713 -18.9899 -2.9040

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