GENERAL INFO

Title: 000242474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
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: -916.219990322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2773 -2.1185 0.0229 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3137 -118.4593 -129.2777 -2.9259 -3.9901 -7.3494

JOB |

Energies

Energy Value Units
SCF Done: -916.220026402 Eh
Zero-point correction 0.292283 Eh
Thermal correction to Energy 0.309793 Eh
Thermal correction to Enthalpy 0.310737 Eh
Thermal correction to Gibbs Free Energy 0.245451 Eh
Sum of electronic and zero-point Energies -915.927743 Eh
Sum of electronic and thermal Energies -915.910234 Eh
Sum of electronic and thermal Enthalpies -915.909289 Eh
Sum of electronic and thermal Free Energies -915.974576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2008 2.2329 0.0393 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0769 -119.2263 -128.7781 -2.8719 3.2836 7.9650

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