GENERAL INFO

Title: 000293031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.992156906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 1.2842 -0.4963 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2789 -100.9602 -96.9747 3.9095 -4.2590 3.2747

JOB |

Energies

Energy Value Units
SCF Done: -689.992152888 Eh
Zero-point correction 0.285908 Eh
Thermal correction to Energy 0.301725 Eh
Thermal correction to Enthalpy 0.302670 Eh
Thermal correction to Gibbs Free Energy 0.242742 Eh
Sum of electronic and zero-point Energies -689.706245 Eh
Sum of electronic and thermal Energies -689.690428 Eh
Sum of electronic and thermal Enthalpies -689.689483 Eh
Sum of electronic and thermal Free Energies -689.749411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9283 1.1995 -0.6365 2.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0967 -100.2006 -97.7054 3.8923 -4.7575 3.5640

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