GENERAL INFO

Title: 000092282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60166
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: -914.987900369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5029 0.0316 2.5345 2.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5062 -129.2107 -122.7164 -8.0815 6.2886 2.0597

JOB |

Energies

Energy Value Units
SCF Done: -914.987872823 Eh
Zero-point correction 0.270624 Eh
Thermal correction to Energy 0.288009 Eh
Thermal correction to Enthalpy 0.288953 Eh
Thermal correction to Gibbs Free Energy 0.224450 Eh
Sum of electronic and zero-point Energies -914.717249 Eh
Sum of electronic and thermal Energies -914.699864 Eh
Sum of electronic and thermal Enthalpies -914.698920 Eh
Sum of electronic and thermal Free Energies -914.763423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4360 -0.4825 -2.5016 2.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7238 -128.6679 -124.1061 5.7253 -6.7617 3.3343

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