GENERAL INFO

Title: 000212664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: -1060.63018246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1314 1.3329 -1.2294 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7670 -147.4802 -147.9394 -2.1939 0.6968 4.4463

JOB |

Energies

Energy Value Units
SCF Done: -1060.63010950 Eh
Zero-point correction 0.478520 Eh
Thermal correction to Energy 0.504892 Eh
Thermal correction to Enthalpy 0.505836 Eh
Thermal correction to Gibbs Free Energy 0.418590 Eh
Sum of electronic and zero-point Energies -1060.151589 Eh
Sum of electronic and thermal Energies -1060.125217 Eh
Sum of electronic and thermal Enthalpies -1060.124273 Eh
Sum of electronic and thermal Free Energies -1060.211519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8087 -0.4929 1.9160 2.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3596 -144.2607 -152.5968 2.0544 -0.9281 1.3587

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