GENERAL INFO

Title: 000070872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46693
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: -914.858314953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 7.2246 -0.0077 7.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4063 -135.9938 -119.3492 -0.2157 -19.4859 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -914.858275578 Eh
Zero-point correction 0.264322 Eh
Thermal correction to Energy 0.283543 Eh
Thermal correction to Enthalpy 0.284487 Eh
Thermal correction to Gibbs Free Energy 0.214865 Eh
Sum of electronic and zero-point Energies -914.593953 Eh
Sum of electronic and thermal Energies -914.574733 Eh
Sum of electronic and thermal Enthalpies -914.573789 Eh
Sum of electronic and thermal Free Energies -914.643410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 7.2249 0.0096 7.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4333 -137.6535 -118.3244 0.0755 -18.2617 -0.0366

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