GENERAL INFO

Title: 000128400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66105
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: -876.906585894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7231 -1.6458 1.0729 2.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9353 -124.2683 -109.5450 -12.0237 19.0084 -2.3535

JOB |

Energies

Energy Value Units
SCF Done: -876.906612653 Eh
Zero-point correction 0.262273 Eh
Thermal correction to Energy 0.280089 Eh
Thermal correction to Enthalpy 0.281033 Eh
Thermal correction to Gibbs Free Energy 0.213861 Eh
Sum of electronic and zero-point Energies -876.644340 Eh
Sum of electronic and thermal Energies -876.626523 Eh
Sum of electronic and thermal Enthalpies -876.625579 Eh
Sum of electronic and thermal Free Energies -876.692752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7426 -1.3736 1.3807 2.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9244 -109.2507 -124.2093 21.0989 -8.3929 0.4058

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