GENERAL INFO

Title: 000290567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -802.007643593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0086 -7.0324 -1.8541 7.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9561 -105.1861 -107.7580 2.5995 7.3003 -6.5867

JOB |

Energies

Energy Value Units
SCF Done: -802.007637982 Eh
Zero-point correction 0.272915 Eh
Thermal correction to Energy 0.290397 Eh
Thermal correction to Enthalpy 0.291341 Eh
Thermal correction to Gibbs Free Energy 0.225934 Eh
Sum of electronic and zero-point Energies -801.734723 Eh
Sum of electronic and thermal Energies -801.717241 Eh
Sum of electronic and thermal Enthalpies -801.716297 Eh
Sum of electronic and thermal Free Energies -801.781704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3500 6.6419 2.5708 7.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6925 -104.3595 -108.9553 -0.4347 -7.6987 -6.2304

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