GENERAL INFO

Title: 000176799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -766.255224355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 -0.3542 -3.4781 3.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1951 -91.4067 -102.8015 1.0443 1.3698 5.8235

JOB |

Energies

Energy Value Units
SCF Done: -766.255215113 Eh
Zero-point correction 0.307369 Eh
Thermal correction to Energy 0.327461 Eh
Thermal correction to Enthalpy 0.328405 Eh
Thermal correction to Gibbs Free Energy 0.256099 Eh
Sum of electronic and zero-point Energies -765.947846 Eh
Sum of electronic and thermal Energies -765.927754 Eh
Sum of electronic and thermal Enthalpies -765.926810 Eh
Sum of electronic and thermal Free Energies -765.999116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7094 -1.1781 3.2897 3.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2976 -89.5506 -105.2435 -1.1801 0.7463 -2.1421

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