GENERAL INFO

Title: 000093737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -768.753517753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2460 -4.8704 -2.9550 8.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5949 -106.3091 -103.2289 11.6593 7.1995 -5.3525

JOB |

Energies

Energy Value Units
SCF Done: -768.753502046 Eh
Zero-point correction 0.357529 Eh
Thermal correction to Energy 0.377443 Eh
Thermal correction to Enthalpy 0.378387 Eh
Thermal correction to Gibbs Free Energy 0.305692 Eh
Sum of electronic and zero-point Energies -768.395974 Eh
Sum of electronic and thermal Energies -768.376059 Eh
Sum of electronic and thermal Enthalpies -768.375115 Eh
Sum of electronic and thermal Free Energies -768.447810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6481 4.2774 2.9957 8.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9763 -104.3619 -103.3899 -9.9763 -8.2539 -4.7773

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