GENERAL INFO

Title: 000155286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.286720025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4392 2.2815 -2.4810 4.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8810 -112.7853 -125.2259 -5.9671 -4.2114 -0.3180

JOB |

Energies

Energy Value Units
SCF Done: -863.286735871 Eh
Zero-point correction 0.319170 Eh
Thermal correction to Energy 0.337979 Eh
Thermal correction to Enthalpy 0.338923 Eh
Thermal correction to Gibbs Free Energy 0.271407 Eh
Sum of electronic and zero-point Energies -862.967566 Eh
Sum of electronic and thermal Energies -862.948757 Eh
Sum of electronic and thermal Enthalpies -862.947813 Eh
Sum of electronic and thermal Free Energies -863.015329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4256 -2.0924 2.6547 4.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7269 -113.0042 -125.3981 6.2064 3.6525 -1.1069

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