GENERAL INFO

Title: 000244780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O2
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: -914.987931426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4339 0.7824 0.1549 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5076 -101.3451 -124.3047 1.7315 -0.9529 5.5742

JOB |

Energies

Energy Value Units
SCF Done: -914.987884127 Eh
Zero-point correction 0.269420 Eh
Thermal correction to Energy 0.286978 Eh
Thermal correction to Enthalpy 0.287923 Eh
Thermal correction to Gibbs Free Energy 0.221956 Eh
Sum of electronic and zero-point Energies -914.718464 Eh
Sum of electronic and thermal Energies -914.700906 Eh
Sum of electronic and thermal Enthalpies -914.699961 Eh
Sum of electronic and thermal Free Energies -914.765929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4436 -0.7722 0.1019 1.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9771 -100.1600 -125.5792 -1.3731 -0.7011 0.8931

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