GENERAL INFO

Title: 000155862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 3
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: -1133.41846081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 0.0829 0.9637 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8106 -138.5535 -159.8093 5.4672 -6.4285 -3.2998

JOB |

Energies

Energy Value Units
SCF Done: -1133.41851376 Eh
Zero-point correction 0.440168 Eh
Thermal correction to Energy 0.466024 Eh
Thermal correction to Enthalpy 0.466968 Eh
Thermal correction to Gibbs Free Energy 0.383229 Eh
Sum of electronic and zero-point Energies -1132.978346 Eh
Sum of electronic and thermal Energies -1132.952490 Eh
Sum of electronic and thermal Enthalpies -1132.951546 Eh
Sum of electronic and thermal Free Energies -1133.035285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0038 0.1915 -0.9512 1.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1143 -139.5033 -159.4861 -4.3018 -6.6305 3.4749

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