GENERAL INFO

Title: 000060674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45395
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: -914.944795986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3544 -3.7524 2.9465 4.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4658 -133.4587 -125.1785 19.2845 6.3705 3.2040

JOB |

Energies

Energy Value Units
SCF Done: -914.944774346 Eh
Zero-point correction 0.266633 Eh
Thermal correction to Energy 0.284864 Eh
Thermal correction to Enthalpy 0.285808 Eh
Thermal correction to Gibbs Free Energy 0.220096 Eh
Sum of electronic and zero-point Energies -914.678142 Eh
Sum of electronic and thermal Energies -914.659910 Eh
Sum of electronic and thermal Enthalpies -914.658966 Eh
Sum of electronic and thermal Free Energies -914.724679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7102 -3.6888 -3.2372 4.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7979 -139.6146 -125.7145 -16.2765 5.9546 -4.5731

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