GENERAL INFO

Title: 000020793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 1
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: -537.776713698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5660 3.6840 0.7028 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6196 -75.4708 -76.1602 14.4841 7.7350 -0.8653

JOB |

Energies

Energy Value Units
SCF Done: -537.776743315 Eh
Zero-point correction 0.265369 Eh
Thermal correction to Energy 0.278422 Eh
Thermal correction to Enthalpy 0.279366 Eh
Thermal correction to Gibbs Free Energy 0.224059 Eh
Sum of electronic and zero-point Energies -537.511375 Eh
Sum of electronic and thermal Energies -537.498321 Eh
Sum of electronic and thermal Enthalpies -537.497377 Eh
Sum of electronic and thermal Free Energies -537.552684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6069 -3.7385 -0.1992 3.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6308 -76.0908 -75.4767 -15.2322 -6.1545 -0.0624

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