GENERAL INFO

Title: 000295016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.220605509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1402 -1.7070 3.4102 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4887 -93.0769 -100.2899 -1.5966 -4.3102 1.1212

JOB |

Energies

Energy Value Units
SCF Done: -691.220604116 Eh
Zero-point correction 0.307311 Eh
Thermal correction to Energy 0.325131 Eh
Thermal correction to Enthalpy 0.326076 Eh
Thermal correction to Gibbs Free Energy 0.259538 Eh
Sum of electronic and zero-point Energies -690.913293 Eh
Sum of electronic and thermal Energies -690.895473 Eh
Sum of electronic and thermal Enthalpies -690.894529 Eh
Sum of electronic and thermal Free Energies -690.961066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1469 2.0595 -3.2044 4.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0906 -93.4255 -100.3669 1.4728 3.7157 1.8562

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