GENERAL INFO

Title: 000046973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.706120458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4150 -1.7453 -0.2057 7.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4747 -81.6017 -96.9737 10.2486 5.2816 2.2944

JOB |

Energies

Energy Value Units
SCF Done: -766.706123890 Eh
Zero-point correction 0.324010 Eh
Thermal correction to Energy 0.343271 Eh
Thermal correction to Enthalpy 0.344215 Eh
Thermal correction to Gibbs Free Energy 0.275704 Eh
Sum of electronic and zero-point Energies -766.382114 Eh
Sum of electronic and thermal Energies -766.362853 Eh
Sum of electronic and thermal Enthalpies -766.361908 Eh
Sum of electronic and thermal Free Energies -766.430420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3951 -1.2018 0.0725 7.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5174 -81.4015 -97.5341 10.6351 0.0717 -0.1993

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