GENERAL INFO

Title: 000046099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31492
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: -766.330894567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7799 -0.7235 -2.0688 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7531 -96.0012 -106.4818 -3.1030 -6.6014 -2.6999

JOB |

Energies

Energy Value Units
SCF Done: -766.330928762 Eh
Zero-point correction 0.309876 Eh
Thermal correction to Energy 0.329101 Eh
Thermal correction to Enthalpy 0.330045 Eh
Thermal correction to Gibbs Free Energy 0.260951 Eh
Sum of electronic and zero-point Energies -766.021052 Eh
Sum of electronic and thermal Energies -766.001828 Eh
Sum of electronic and thermal Enthalpies -766.000884 Eh
Sum of electronic and thermal Free Energies -766.069977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6797 0.7870 -2.1290 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7559 -95.8073 -105.9230 -3.5344 7.3998 2.3757

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