GENERAL INFO

Title: 000253910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157948
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: -765.145054609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2581 -1.8325 7.0552 7.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2030 -103.4966 -124.9007 -4.8129 4.4648 9.6746

JOB |

Energies

Energy Value Units
SCF Done: -765.144979497 Eh
Zero-point correction 0.289244 Eh
Thermal correction to Energy 0.306911 Eh
Thermal correction to Enthalpy 0.307855 Eh
Thermal correction to Gibbs Free Energy 0.240827 Eh
Sum of electronic and zero-point Energies -764.855735 Eh
Sum of electronic and thermal Energies -764.838068 Eh
Sum of electronic and thermal Enthalpies -764.837124 Eh
Sum of electronic and thermal Free Energies -764.904152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8988 -7.7534 0.1909 7.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1656 -120.3716 -100.4186 -0.6107 -1.0444 1.6456

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