GENERAL INFO

Title: 000293535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O
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: -728.065981363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9510 -1.1735 0.5469 7.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2120 -90.0966 -102.3689 7.8795 -6.5325 -0.2916

JOB |

Energies

Energy Value Units
SCF Done: -728.065957627 Eh
Zero-point correction 0.295550 Eh
Thermal correction to Energy 0.310854 Eh
Thermal correction to Enthalpy 0.311799 Eh
Thermal correction to Gibbs Free Energy 0.252865 Eh
Sum of electronic and zero-point Energies -727.770408 Eh
Sum of electronic and thermal Energies -727.755103 Eh
Sum of electronic and thermal Enthalpies -727.754159 Eh
Sum of electronic and thermal Free Energies -727.813093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9234 -1.3045 0.5981 7.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9164 -90.4553 -102.4415 8.5713 -6.6627 -0.1830

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