GENERAL INFO

Title: 000193682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.553189703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7411 -0.0026 -1.3350 1.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0788 -129.5153 -124.2742 1.2135 2.6119 0.7865

JOB |

Energies

Energy Value Units
SCF Done: -904.553235347 Eh
Zero-point correction 0.373041 Eh
Thermal correction to Energy 0.395002 Eh
Thermal correction to Enthalpy 0.395946 Eh
Thermal correction to Gibbs Free Energy 0.319844 Eh
Sum of electronic and zero-point Energies -904.180194 Eh
Sum of electronic and thermal Energies -904.158234 Eh
Sum of electronic and thermal Enthalpies -904.157289 Eh
Sum of electronic and thermal Free Energies -904.233391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8543 -0.3700 1.2093 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7891 -128.5144 -124.8935 -2.1241 2.7048 -2.2999

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