GENERAL INFO

Title: 000097689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62788
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: -991.347127979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1753 -0.1734 -0.6373 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7374 -118.2818 -132.1549 -3.1453 8.2538 -2.3059

JOB |

Energies

Energy Value Units
SCF Done: -991.347249085 Eh
Zero-point correction 0.297369 Eh
Thermal correction to Energy 0.316367 Eh
Thermal correction to Enthalpy 0.317311 Eh
Thermal correction to Gibbs Free Energy 0.248705 Eh
Sum of electronic and zero-point Energies -991.049880 Eh
Sum of electronic and thermal Energies -991.030882 Eh
Sum of electronic and thermal Enthalpies -991.029938 Eh
Sum of electronic and thermal Free Energies -991.098544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2118 0.0419 -0.5244 2.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0351 -117.6897 -132.9168 -3.0958 7.4899 -3.0091

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