GENERAL INFO

Title: 000209626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -991.350814365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2293 2.4355 1.3767 3.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3505 -122.6098 -132.4917 -2.2536 -3.9524 7.6490

JOB |

Energies

Energy Value Units
SCF Done: -991.350671294 Eh
Zero-point correction 0.298145 Eh
Thermal correction to Energy 0.316889 Eh
Thermal correction to Enthalpy 0.317833 Eh
Thermal correction to Gibbs Free Energy 0.247757 Eh
Sum of electronic and zero-point Energies -991.052526 Eh
Sum of electronic and thermal Energies -991.033782 Eh
Sum of electronic and thermal Enthalpies -991.032838 Eh
Sum of electronic and thermal Free Energies -991.102915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1208 -2.6380 -1.0598 3.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4741 -119.0469 -133.0662 2.2812 6.4160 5.1388

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