GENERAL INFO

Title: 000160466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -995.824941309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8604 -1.0693 1.3141 4.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4454 -130.2291 -135.5239 3.8079 0.2897 -0.6298

JOB |

Energies

Energy Value Units
SCF Done: -995.824999116 Eh
Zero-point correction 0.377086 Eh
Thermal correction to Energy 0.394426 Eh
Thermal correction to Enthalpy 0.395370 Eh
Thermal correction to Gibbs Free Energy 0.333950 Eh
Sum of electronic and zero-point Energies -995.447913 Eh
Sum of electronic and thermal Energies -995.430573 Eh
Sum of electronic and thermal Enthalpies -995.429629 Eh
Sum of electronic and thermal Free Energies -995.491049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8500 0.9940 1.3997 4.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8374 -130.3749 -135.4212 3.6735 -0.0796 0.8262

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