GENERAL INFO

Title: 000203333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 1
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: -984.342093043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 1.2650 -1.4697 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7178 -147.9933 -132.7539 -0.4727 12.0439 -3.9416

JOB |

Energies

Energy Value Units
SCF Done: -984.341966442 Eh
Zero-point correction 0.455445 Eh
Thermal correction to Energy 0.478546 Eh
Thermal correction to Enthalpy 0.479490 Eh
Thermal correction to Gibbs Free Energy 0.400551 Eh
Sum of electronic and zero-point Energies -983.886521 Eh
Sum of electronic and thermal Energies -983.863420 Eh
Sum of electronic and thermal Enthalpies -983.862476 Eh
Sum of electronic and thermal Free Energies -983.941416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0136 0.5703 -1.8586 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7751 -149.9891 -132.2242 4.8569 10.7826 1.7864

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