GENERAL INFO

Title: 000221853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.849880759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7475 0.5617 3.3135 6.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9625 -141.1274 -100.1926 -3.2023 -7.4919 -1.3600

JOB |

Energies

Energy Value Units
SCF Done: -764.849810197 Eh
Zero-point correction 0.271865 Eh
Thermal correction to Energy 0.290093 Eh
Thermal correction to Enthalpy 0.291037 Eh
Thermal correction to Gibbs Free Energy 0.223221 Eh
Sum of electronic and zero-point Energies -764.577946 Eh
Sum of electronic and thermal Energies -764.559717 Eh
Sum of electronic and thermal Enthalpies -764.558773 Eh
Sum of electronic and thermal Free Energies -764.626589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4921 -1.2798 3.5394 6.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6274 -137.8648 -101.5551 -7.4549 -9.6720 -2.3713

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