GENERAL INFO

Title: 000213506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO3
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: -1135.81886784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2214 0.1369 -2.1545 3.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2531 -149.0788 -158.3289 -0.7347 3.8608 5.9768

JOB |

Energies

Energy Value Units
SCF Done: -1135.81882347 Eh
Zero-point correction 0.482667 Eh
Thermal correction to Energy 0.510963 Eh
Thermal correction to Enthalpy 0.511907 Eh
Thermal correction to Gibbs Free Energy 0.418836 Eh
Sum of electronic and zero-point Energies -1135.336157 Eh
Sum of electronic and thermal Energies -1135.307860 Eh
Sum of electronic and thermal Enthalpies -1135.306916 Eh
Sum of electronic and thermal Free Energies -1135.399987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3227 0.6900 -1.9290 3.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0563 -146.4531 -161.7341 0.3510 -2.4390 -2.8972

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