GENERAL INFO

Title: 000117613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -959.161050155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1508 1.5220 -0.5154 1.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1951 -107.5488 -139.3346 -8.8670 6.1637 2.8858

JOB |

Energies

Energy Value Units
SCF Done: -959.161016200 Eh
Zero-point correction 0.383182 Eh
Thermal correction to Energy 0.404518 Eh
Thermal correction to Enthalpy 0.405462 Eh
Thermal correction to Gibbs Free Energy 0.332695 Eh
Sum of electronic and zero-point Energies -958.777835 Eh
Sum of electronic and thermal Energies -958.756498 Eh
Sum of electronic and thermal Enthalpies -958.755554 Eh
Sum of electronic and thermal Free Energies -958.828321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5824 1.5960 -0.5537 1.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2876 -105.9608 -139.9805 -13.0059 2.4299 -0.3632

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