GENERAL INFO

Title: 000245718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152224
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: -688.786462956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5634 -1.6523 -0.0061 3.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6058 -100.7267 -97.4846 4.6618 -0.0200 -0.0651

JOB |

Energies

Energy Value Units
SCF Done: -688.786447546 Eh
Zero-point correction 0.262114 Eh
Thermal correction to Energy 0.277374 Eh
Thermal correction to Enthalpy 0.278318 Eh
Thermal correction to Gibbs Free Energy 0.219620 Eh
Sum of electronic and zero-point Energies -688.524333 Eh
Sum of electronic and thermal Energies -688.509073 Eh
Sum of electronic and thermal Enthalpies -688.508129 Eh
Sum of electronic and thermal Free Energies -688.566828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5919 -1.5895 0.0001 3.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9695 -100.4753 -97.4849 5.2202 0.0022 -0.0097

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