GENERAL INFO

Title: 000158622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96974
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: -919.759558164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 -4.5358 -1.0097 4.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1036 -128.3125 -118.7479 1.0845 -4.8440 6.8170

JOB |

Energies

Energy Value Units
SCF Done: -919.759546254 Eh
Zero-point correction 0.358967 Eh
Thermal correction to Energy 0.379266 Eh
Thermal correction to Enthalpy 0.380210 Eh
Thermal correction to Gibbs Free Energy 0.306114 Eh
Sum of electronic and zero-point Energies -919.400579 Eh
Sum of electronic and thermal Energies -919.380280 Eh
Sum of electronic and thermal Enthalpies -919.379336 Eh
Sum of electronic and thermal Free Energies -919.453432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8207 4.5779 -0.4862 4.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0460 -123.5054 -124.3796 1.8962 4.1422 8.6706

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