GENERAL INFO

Title: 000294117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.540988207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1330 0.2307 0.0134 1.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9377 -82.3334 -90.6291 3.3459 -0.2370 0.0423

JOB |

Energies

Energy Value Units
SCF Done: -649.540989655 Eh
Zero-point correction 0.238426 Eh
Thermal correction to Energy 0.250685 Eh
Thermal correction to Enthalpy 0.251629 Eh
Thermal correction to Gibbs Free Energy 0.198574 Eh
Sum of electronic and zero-point Energies -649.302564 Eh
Sum of electronic and thermal Energies -649.290305 Eh
Sum of electronic and thermal Enthalpies -649.289361 Eh
Sum of electronic and thermal Free Energies -649.342416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 0.2233 0.0046 1.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1056 -82.2707 -90.6325 -3.4002 0.0085 -0.0057

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