GENERAL INFO

Title: 000225509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.719306046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0238 3.3896 0.2326 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3204 -102.3690 -106.6233 0.8269 -1.6028 2.2027

JOB |

Energies

Energy Value Units
SCF Done: -763.719295047 Eh
Zero-point correction 0.256057 Eh
Thermal correction to Energy 0.270417 Eh
Thermal correction to Enthalpy 0.271361 Eh
Thermal correction to Gibbs Free Energy 0.213688 Eh
Sum of electronic and zero-point Energies -763.463238 Eh
Sum of electronic and thermal Energies -763.448878 Eh
Sum of electronic and thermal Enthalpies -763.447934 Eh
Sum of electronic and thermal Free Energies -763.505607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0567 3.3752 -0.1327 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3481 -102.5873 -106.7426 -1.1199 -1.7739 -2.0794

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