GENERAL INFO

Title: 000072654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -876.922676762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4082 2.5150 -0.4439 13.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4409 -110.0589 -115.6454 -6.4997 -0.0945 0.1943

JOB |

Energies

Energy Value Units
SCF Done: -876.922631577 Eh
Zero-point correction 0.266209 Eh
Thermal correction to Energy 0.282267 Eh
Thermal correction to Enthalpy 0.283211 Eh
Thermal correction to Gibbs Free Energy 0.222742 Eh
Sum of electronic and zero-point Energies -876.656423 Eh
Sum of electronic and thermal Energies -876.640365 Eh
Sum of electronic and thermal Enthalpies -876.639421 Eh
Sum of electronic and thermal Free Energies -876.699889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4656 -2.2110 -0.2896 13.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7120 -109.6078 -115.6521 -5.5194 0.4084 -0.0639

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