GENERAL INFO

Title: 000084962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1046.93620642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4741 3.9100 -0.2089 5.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3677 -82.4258 -133.7838 -4.2817 0.0721 -5.5135

JOB |

Energies

Energy Value Units
SCF Done: -1046.93620487 Eh
Zero-point correction 0.321801 Eh
Thermal correction to Energy 0.344107 Eh
Thermal correction to Enthalpy 0.345051 Eh
Thermal correction to Gibbs Free Energy 0.268362 Eh
Sum of electronic and zero-point Energies -1046.614403 Eh
Sum of electronic and thermal Energies -1046.592098 Eh
Sum of electronic and thermal Enthalpies -1046.591154 Eh
Sum of electronic and thermal Free Energies -1046.667843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0286 3.9655 0.0297 4.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4131 -82.3457 -134.3390 3.5976 0.0731 1.4808

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