GENERAL INFO

Title: 000065886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -941.753831705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5253 2.6981 2.6780 4.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4051 -118.0972 -133.9914 -2.3717 -4.4989 -5.2809

JOB |

Energies

Energy Value Units
SCF Done: -941.753820529 Eh
Zero-point correction 0.377141 Eh
Thermal correction to Energy 0.396944 Eh
Thermal correction to Enthalpy 0.397888 Eh
Thermal correction to Gibbs Free Energy 0.330754 Eh
Sum of electronic and zero-point Energies -941.376679 Eh
Sum of electronic and thermal Energies -941.356876 Eh
Sum of electronic and thermal Enthalpies -941.355932 Eh
Sum of electronic and thermal Free Energies -941.423066 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5297 2.6887 2.6851 4.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5484 -117.9577 -134.2337 -1.7901 -4.6581 -5.1798

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