GENERAL INFO

Title: 000259470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160202
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: -691.148895990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1184 -0.5901 -1.4043 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2416 -88.3511 -100.0508 -0.5897 11.2645 -0.1410

JOB |

Energies

Energy Value Units
SCF Done: -691.148883850 Eh
Zero-point correction 0.309391 Eh
Thermal correction to Energy 0.325784 Eh
Thermal correction to Enthalpy 0.326728 Eh
Thermal correction to Gibbs Free Energy 0.263223 Eh
Sum of electronic and zero-point Energies -690.839493 Eh
Sum of electronic and thermal Energies -690.823100 Eh
Sum of electronic and thermal Enthalpies -690.822155 Eh
Sum of electronic and thermal Free Energies -690.885661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 0.3485 -1.4812 1.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4145 -88.6662 -99.7214 -2.5803 -10.6188 -1.7035

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