GENERAL INFO

Title: 000029169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -844.608504948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -1.5927 0.8956 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7609 -123.6863 -122.3974 -4.7028 -0.3034 0.7719

JOB |

Energies

Energy Value Units
SCF Done: -844.608460265 Eh
Zero-point correction 0.355530 Eh
Thermal correction to Energy 0.374556 Eh
Thermal correction to Enthalpy 0.375500 Eh
Thermal correction to Gibbs Free Energy 0.305640 Eh
Sum of electronic and zero-point Energies -844.252930 Eh
Sum of electronic and thermal Energies -844.233904 Eh
Sum of electronic and thermal Enthalpies -844.232960 Eh
Sum of electronic and thermal Free Energies -844.302820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 1.5785 0.9342 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1385 -123.9952 -122.4525 -2.1585 0.5679 -0.7374

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