GENERAL INFO

Title: 000118522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1090.33822400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5725 -1.6020 -3.4344 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3629 -139.2368 -148.9611 2.1920 4.3597 2.5063

JOB |

Energies

Energy Value Units
SCF Done: -1090.33815346 Eh
Zero-point correction 0.413453 Eh
Thermal correction to Energy 0.437145 Eh
Thermal correction to Enthalpy 0.438089 Eh
Thermal correction to Gibbs Free Energy 0.359388 Eh
Sum of electronic and zero-point Energies -1089.924701 Eh
Sum of electronic and thermal Energies -1089.901009 Eh
Sum of electronic and thermal Enthalpies -1089.900065 Eh
Sum of electronic and thermal Free Energies -1089.978766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9248 -1.7540 3.1710 4.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4101 -137.7012 -149.3555 -1.2895 3.6603 -1.6300

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