GENERAL INFO

Title: 000093718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 2 O 2
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: -615.229024446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1678 -2.6420 0.1105 2.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1605 -91.0711 -76.1489 6.9482 0.6570 6.7462

JOB |

Energies

Energy Value Units
SCF Done: -615.229083886 Eh
Zero-point correction 0.309433 Eh
Thermal correction to Energy 0.326753 Eh
Thermal correction to Enthalpy 0.327697 Eh
Thermal correction to Gibbs Free Energy 0.262391 Eh
Sum of electronic and zero-point Energies -614.919651 Eh
Sum of electronic and thermal Energies -614.902331 Eh
Sum of electronic and thermal Enthalpies -614.901387 Eh
Sum of electronic and thermal Free Energies -614.966692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5811 -2.5059 0.6339 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1661 -89.9008 -79.4322 5.6421 0.6735 9.2998

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