GENERAL INFO

Title: 000064875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38824
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: -863.278803946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9792 -2.0787 -3.8879 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2201 -104.3294 -122.4547 3.1601 -5.3444 -10.0330

JOB |

Energies

Energy Value Units
SCF Done: -863.278806000 Eh
Zero-point correction 0.320407 Eh
Thermal correction to Energy 0.339199 Eh
Thermal correction to Enthalpy 0.340143 Eh
Thermal correction to Gibbs Free Energy 0.270391 Eh
Sum of electronic and zero-point Energies -862.958399 Eh
Sum of electronic and thermal Energies -862.939607 Eh
Sum of electronic and thermal Enthalpies -862.938663 Eh
Sum of electronic and thermal Free Energies -863.008415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 1.9733 -4.0472 4.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8770 -101.0836 -124.1013 -1.8030 1.3998 9.4727

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