GENERAL INFO

Title: 000211747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.643825277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1979 -0.9456 -1.6837 2.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4231 -99.6768 -90.5760 -1.1286 2.4661 5.3080

JOB |

Energies

Energy Value Units
SCF Done: -725.643787215 Eh
Zero-point correction 0.247406 Eh
Thermal correction to Energy 0.262481 Eh
Thermal correction to Enthalpy 0.263425 Eh
Thermal correction to Gibbs Free Energy 0.204631 Eh
Sum of electronic and zero-point Energies -725.396382 Eh
Sum of electronic and thermal Energies -725.381307 Eh
Sum of electronic and thermal Enthalpies -725.380362 Eh
Sum of electronic and thermal Free Energies -725.439156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1896 1.9355 0.0373 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3168 -88.1699 -102.0398 1.7753 -2.2729 -0.8311

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