GENERAL INFO

Title: 000005060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2955
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: -876.837271222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4128 -1.3160 1.4922 4.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2498 -117.1441 -128.4506 -3.3473 -3.8368 0.7989

JOB |

Energies

Energy Value Units
SCF Done: -876.837289438 Eh
Zero-point correction 0.260338 Eh
Thermal correction to Energy 0.278983 Eh
Thermal correction to Enthalpy 0.279927 Eh
Thermal correction to Gibbs Free Energy 0.211691 Eh
Sum of electronic and zero-point Energies -876.576952 Eh
Sum of electronic and thermal Energies -876.558306 Eh
Sum of electronic and thermal Enthalpies -876.557362 Eh
Sum of electronic and thermal Free Energies -876.625599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4276 0.8115 1.7803 4.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3204 -125.2624 -119.9529 -5.4355 1.6389 -5.2149

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