GENERAL INFO

Title: 000091930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 3 O 1
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: -709.513180393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1584 -1.8898 -3.0397 3.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6997 -97.0072 -105.5244 0.6003 -0.2061 -11.7517

JOB |

Energies

Energy Value Units
SCF Done: -709.513169406 Eh
Zero-point correction 0.331940 Eh
Thermal correction to Energy 0.352816 Eh
Thermal correction to Enthalpy 0.353760 Eh
Thermal correction to Gibbs Free Energy 0.282585 Eh
Sum of electronic and zero-point Energies -709.181229 Eh
Sum of electronic and thermal Energies -709.160354 Eh
Sum of electronic and thermal Enthalpies -709.159409 Eh
Sum of electronic and thermal Free Energies -709.230584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 -1.5068 -3.3563 3.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8725 -93.6953 -109.0288 -0.7451 -2.5959 -9.8712

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