GENERAL INFO

Title: 000252900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.910695403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7445 3.7460 -0.3051 6.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6650 -111.8301 -124.0778 9.6703 -1.7465 -5.3446

JOB |

Energies

Energy Value Units
SCF Done: -877.910681855 Eh
Zero-point correction 0.272248 Eh
Thermal correction to Energy 0.289004 Eh
Thermal correction to Enthalpy 0.289948 Eh
Thermal correction to Gibbs Free Energy 0.227484 Eh
Sum of electronic and zero-point Energies -877.638434 Eh
Sum of electronic and thermal Energies -877.621678 Eh
Sum of electronic and thermal Enthalpies -877.620734 Eh
Sum of electronic and thermal Free Energies -877.683197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9664 -3.3886 0.2032 6.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7687 -109.0464 -125.3514 9.1492 0.1009 3.2901

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