GENERAL INFO

Title: 000168473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103104
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: -959.970093056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1669 -2.3005 3.3804 4.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7215 -135.4473 -136.6443 1.2669 -2.8014 3.7705

JOB |

Energies

Energy Value Units
SCF Done: -959.970104458 Eh
Zero-point correction 0.393813 Eh
Thermal correction to Energy 0.415947 Eh
Thermal correction to Enthalpy 0.416891 Eh
Thermal correction to Gibbs Free Energy 0.338640 Eh
Sum of electronic and zero-point Energies -959.576291 Eh
Sum of electronic and thermal Energies -959.554157 Eh
Sum of electronic and thermal Enthalpies -959.553213 Eh
Sum of electronic and thermal Free Energies -959.631464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9271 3.2892 -2.5296 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0810 -137.5598 -134.4355 -0.2970 1.4812 3.4798

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