GENERAL INFO

Title: 000268128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164653
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: -691.170595610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7470 -3.3238 -2.2019 4.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7224 -103.3513 -97.2881 -5.7386 0.3813 -6.7410

JOB |

Energies

Energy Value Units
SCF Done: -691.170602041 Eh
Zero-point correction 0.307446 Eh
Thermal correction to Energy 0.324805 Eh
Thermal correction to Enthalpy 0.325749 Eh
Thermal correction to Gibbs Free Energy 0.259761 Eh
Sum of electronic and zero-point Energies -690.863156 Eh
Sum of electronic and thermal Energies -690.845798 Eh
Sum of electronic and thermal Enthalpies -690.844853 Eh
Sum of electronic and thermal Free Energies -690.910841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7797 -3.4353 1.9941 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2079 -104.1372 -96.7216 6.4828 0.2782 6.2455

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