GENERAL INFO

Title: 000058132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 2
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: -841.271747444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6262 -0.4924 3.8356 5.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8555 -110.5214 -117.6705 -11.5326 8.7608 0.8199

JOB |

Energies

Energy Value Units
SCF Done: -841.271761003 Eh
Zero-point correction 0.300600 Eh
Thermal correction to Energy 0.320039 Eh
Thermal correction to Enthalpy 0.320983 Eh
Thermal correction to Gibbs Free Energy 0.252011 Eh
Sum of electronic and zero-point Energies -840.971161 Eh
Sum of electronic and thermal Energies -840.951722 Eh
Sum of electronic and thermal Enthalpies -840.950778 Eh
Sum of electronic and thermal Free Energies -841.019750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3824 0.1777 -4.0780 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4427 -110.7894 -119.5407 9.9981 -8.0724 0.7721

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