GENERAL INFO

Title: 000268694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.081512864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9937 1.4818 2.9118 5.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5394 -100.6884 -102.5243 -18.4738 -3.4021 -2.0953

JOB |

Energies

Energy Value Units
SCF Done: -765.081508961 Eh
Zero-point correction 0.290549 Eh
Thermal correction to Energy 0.307437 Eh
Thermal correction to Enthalpy 0.308381 Eh
Thermal correction to Gibbs Free Energy 0.243305 Eh
Sum of electronic and zero-point Energies -764.790960 Eh
Sum of electronic and thermal Energies -764.774072 Eh
Sum of electronic and thermal Enthalpies -764.773128 Eh
Sum of electronic and thermal Free Energies -764.838203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 -1.3976 2.9711 5.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4074 -101.3113 -102.8914 -18.5365 4.3205 2.1213

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