GENERAL INFO

Title: 000284557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179844
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: -763.755807056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9244 -2.3445 0.6286 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9228 -96.5105 -111.2057 -23.6055 2.2318 -2.5160

JOB |

Energies

Energy Value Units
SCF Done: -763.755805342 Eh
Zero-point correction 0.256289 Eh
Thermal correction to Energy 0.271279 Eh
Thermal correction to Enthalpy 0.272223 Eh
Thermal correction to Gibbs Free Energy 0.212105 Eh
Sum of electronic and zero-point Energies -763.499516 Eh
Sum of electronic and thermal Energies -763.484527 Eh
Sum of electronic and thermal Enthalpies -763.483583 Eh
Sum of electronic and thermal Free Energies -763.543701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9207 2.3346 0.6695 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2568 -96.5753 -111.0955 -23.1643 -2.6015 2.8769

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