GENERAL INFO

Title: 000299605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187923
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: -765.169509673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3475 -4.3431 -1.7810 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5251 -101.4816 -102.1476 -5.9959 -8.8926 1.2924

JOB |

Energies

Energy Value Units
SCF Done: -765.169533189 Eh
Zero-point correction 0.293482 Eh
Thermal correction to Energy 0.309964 Eh
Thermal correction to Enthalpy 0.310908 Eh
Thermal correction to Gibbs Free Energy 0.247831 Eh
Sum of electronic and zero-point Energies -764.876051 Eh
Sum of electronic and thermal Energies -764.859570 Eh
Sum of electronic and thermal Enthalpies -764.858625 Eh
Sum of electronic and thermal Free Energies -764.921702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4815 -4.4262 1.4360 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4680 -102.1568 -102.2917 5.3291 -8.2638 -1.0081

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