GENERAL INFO

Title: 000164113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 2
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: -914.958852902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6348 -0.8846 -1.2777 1.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6160 -117.9689 -130.4206 3.2352 -8.7332 1.3562

JOB |

Energies

Energy Value Units
SCF Done: -914.958847724 Eh
Zero-point correction 0.268144 Eh
Thermal correction to Energy 0.286351 Eh
Thermal correction to Enthalpy 0.287295 Eh
Thermal correction to Gibbs Free Energy 0.217545 Eh
Sum of electronic and zero-point Energies -914.690704 Eh
Sum of electronic and thermal Energies -914.672497 Eh
Sum of electronic and thermal Enthalpies -914.671553 Eh
Sum of electronic and thermal Free Energies -914.741303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 -0.6802 -1.3925 1.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0844 -118.4647 -129.7844 4.9189 -7.9344 2.9001

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