GENERAL INFO

Title: 000046604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31022
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: -766.722410923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 -7.4287 2.2387 7.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3909 -54.4620 -98.1726 4.8855 7.3841 5.1129

JOB |

Energies

Energy Value Units
SCF Done: -766.722378766 Eh
Zero-point correction 0.324826 Eh
Thermal correction to Energy 0.343950 Eh
Thermal correction to Enthalpy 0.344894 Eh
Thermal correction to Gibbs Free Energy 0.276466 Eh
Sum of electronic and zero-point Energies -766.397553 Eh
Sum of electronic and thermal Energies -766.378429 Eh
Sum of electronic and thermal Enthalpies -766.377485 Eh
Sum of electronic and thermal Free Energies -766.445913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 6.5579 2.6018 7.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7723 -56.0156 -98.3840 5.3896 -7.2233 -3.7678

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