GENERAL INFO

Title: 000261934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168828
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: -691.158043094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8125 -3.1081 0.7103 6.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3989 -97.8103 -102.1330 15.9638 -2.8857 0.3809

JOB |

Energies

Energy Value Units
SCF Done: -691.158041987 Eh
Zero-point correction 0.305609 Eh
Thermal correction to Energy 0.323342 Eh
Thermal correction to Enthalpy 0.324286 Eh
Thermal correction to Gibbs Free Energy 0.259277 Eh
Sum of electronic and zero-point Energies -690.852433 Eh
Sum of electronic and thermal Energies -690.834700 Eh
Sum of electronic and thermal Enthalpies -690.833756 Eh
Sum of electronic and thermal Free Energies -690.898765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8388 -3.1399 0.0007 6.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0775 -97.7436 -101.7897 16.1148 0.2616 1.1932

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