GENERAL INFO

Title: 000208656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1019.02938667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2136 1.5725 0.8390 1.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7465 -138.1629 -133.9080 0.9950 -1.5102 1.4070

JOB |

Energies

Energy Value Units
SCF Done: -1019.02930913 Eh
Zero-point correction 0.408157 Eh
Thermal correction to Energy 0.430740 Eh
Thermal correction to Enthalpy 0.431684 Eh
Thermal correction to Gibbs Free Energy 0.351627 Eh
Sum of electronic and zero-point Energies -1018.621152 Eh
Sum of electronic and thermal Energies -1018.598569 Eh
Sum of electronic and thermal Enthalpies -1018.597625 Eh
Sum of electronic and thermal Free Energies -1018.677682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0461 0.7759 1.2359 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7134 -137.5437 -132.2963 -2.3232 -1.0777 0.5892

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