GENERAL INFO

Title: 000216303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O
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: -688.830506860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3448 0.1591 1.9723 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6253 -85.0346 -96.1448 -12.5588 -3.8713 1.1837

JOB |

Energies

Energy Value Units
SCF Done: -688.830510339 Eh
Zero-point correction 0.265787 Eh
Thermal correction to Energy 0.280966 Eh
Thermal correction to Enthalpy 0.281910 Eh
Thermal correction to Gibbs Free Energy 0.221084 Eh
Sum of electronic and zero-point Energies -688.564723 Eh
Sum of electronic and thermal Energies -688.549544 Eh
Sum of electronic and thermal Enthalpies -688.548600 Eh
Sum of electronic and thermal Free Energies -688.609427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2752 -0.0872 -2.1560 5.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9311 -85.3253 -96.1496 12.5425 3.7813 1.6055

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