GENERAL INFO

Title: 000022896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 2
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: -1037.46411204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3728 2.1304 -0.5061 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3915 -157.3421 -131.5728 1.0676 0.0551 -1.5005

JOB |

Energies

Energy Value Units
SCF Done: -1037.46396605 Eh
Zero-point correction 0.440284 Eh
Thermal correction to Energy 0.464551 Eh
Thermal correction to Enthalpy 0.465495 Eh
Thermal correction to Gibbs Free Energy 0.384667 Eh
Sum of electronic and zero-point Energies -1037.023682 Eh
Sum of electronic and thermal Energies -1036.999415 Eh
Sum of electronic and thermal Enthalpies -1036.998471 Eh
Sum of electronic and thermal Free Energies -1037.079299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5347 2.1555 -0.0436 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5636 -155.4083 -133.7947 1.0949 -0.0709 7.5472

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