GENERAL INFO

Title: 000192978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -919.769679301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8105 2.9745 1.3802 3.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5540 -128.5577 -124.4720 12.9040 0.5785 1.3728

JOB |

Energies

Energy Value Units
SCF Done: -919.769771490 Eh
Zero-point correction 0.361796 Eh
Thermal correction to Energy 0.380636 Eh
Thermal correction to Enthalpy 0.381580 Eh
Thermal correction to Gibbs Free Energy 0.315087 Eh
Sum of electronic and zero-point Energies -919.407975 Eh
Sum of electronic and thermal Energies -919.389136 Eh
Sum of electronic and thermal Enthalpies -919.388192 Eh
Sum of electronic and thermal Free Energies -919.454684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9904 2.7784 -1.5314 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0295 -126.2744 -124.5574 -12.7346 1.3716 -0.8656

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