GENERAL INFO

Title: 000273043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.933046538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8043 5.6211 -0.8388 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1031 -111.7349 -99.4134 -12.2390 -0.6157 -0.5290

JOB |

Energies

Energy Value Units
SCF Done: -763.932960194 Eh
Zero-point correction 0.267473 Eh
Thermal correction to Energy 0.284019 Eh
Thermal correction to Enthalpy 0.284963 Eh
Thermal correction to Gibbs Free Energy 0.222185 Eh
Sum of electronic and zero-point Energies -763.665487 Eh
Sum of electronic and thermal Energies -763.648941 Eh
Sum of electronic and thermal Enthalpies -763.647997 Eh
Sum of electronic and thermal Free Energies -763.710775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9294 5.5975 -0.0620 6.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1954 -110.4205 -99.7059 -13.2700 -2.8664 -2.1164

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