GENERAL INFO

Title: 000241441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.183735102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9017 0.0484 -1.2266 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3248 -92.9433 -111.4936 -16.8184 2.7172 2.2230

JOB |

Energies

Energy Value Units
SCF Done: -803.183716118 Eh
Zero-point correction 0.298230 Eh
Thermal correction to Energy 0.314865 Eh
Thermal correction to Enthalpy 0.315809 Eh
Thermal correction to Gibbs Free Energy 0.252934 Eh
Sum of electronic and zero-point Energies -802.885486 Eh
Sum of electronic and thermal Energies -802.868851 Eh
Sum of electronic and thermal Enthalpies -802.867907 Eh
Sum of electronic and thermal Free Energies -802.930782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9084 0.0592 1.2209 1.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8129 -93.8617 -111.7573 16.5571 -3.8148 1.3152

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