GENERAL INFO

Title: 000190670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114213
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: -991.324728781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4549 -1.2687 1.2813 2.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1126 -111.3454 -124.5303 4.2987 -1.0543 -4.5559

JOB |

Energies

Energy Value Units
SCF Done: -991.324696873 Eh
Zero-point correction 0.295406 Eh
Thermal correction to Energy 0.315194 Eh
Thermal correction to Enthalpy 0.316139 Eh
Thermal correction to Gibbs Free Energy 0.243268 Eh
Sum of electronic and zero-point Energies -991.029291 Eh
Sum of electronic and thermal Energies -991.009503 Eh
Sum of electronic and thermal Enthalpies -991.008558 Eh
Sum of electronic and thermal Free Energies -991.081429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9657 1.4961 -1.4823 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3355 -116.5315 -121.3130 -0.6725 5.6176 -5.3392

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