GENERAL INFO

Title: 000023538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -959.954761986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9709 0.0851 -3.4265 3.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5365 -128.6124 -134.7920 -1.7061 -20.0440 -4.9272

JOB |

Energies

Energy Value Units
SCF Done: -959.954790077 Eh
Zero-point correction 0.396364 Eh
Thermal correction to Energy 0.417087 Eh
Thermal correction to Enthalpy 0.418031 Eh
Thermal correction to Gibbs Free Energy 0.344120 Eh
Sum of electronic and zero-point Energies -959.558426 Eh
Sum of electronic and thermal Energies -959.537703 Eh
Sum of electronic and thermal Enthalpies -959.536759 Eh
Sum of electronic and thermal Free Energies -959.610670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0133 0.7882 3.3103 3.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9223 -131.1804 -131.6572 6.3660 18.6992 -5.1331

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