GENERAL INFO

Title: 000048886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5
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: -779.456990426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3313 -0.5866 -0.7517 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1911 -95.8150 -110.8838 9.5739 14.8942 -6.5227

JOB |

Energies

Energy Value Units
SCF Done: -779.456948983 Eh
Zero-point correction 0.304612 Eh
Thermal correction to Energy 0.324018 Eh
Thermal correction to Enthalpy 0.324963 Eh
Thermal correction to Gibbs Free Energy 0.253767 Eh
Sum of electronic and zero-point Energies -779.152337 Eh
Sum of electronic and thermal Energies -779.132931 Eh
Sum of electronic and thermal Enthalpies -779.131986 Eh
Sum of electronic and thermal Free Energies -779.203182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3082 -0.5700 -0.8306 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9377 -95.2027 -110.5084 9.1544 15.0598 -5.5740

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