GENERAL INFO

Title: 000004351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -614.129827343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6682 -1.9416 0.5741 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5020 -78.7714 -83.9673 -1.9669 6.2374 4.6003

JOB |

Energies

Energy Value Units
SCF Done: -614.129752181 Eh
Zero-point correction 0.287846 Eh
Thermal correction to Energy 0.304689 Eh
Thermal correction to Enthalpy 0.305633 Eh
Thermal correction to Gibbs Free Energy 0.241072 Eh
Sum of electronic and zero-point Energies -613.841906 Eh
Sum of electronic and thermal Energies -613.825063 Eh
Sum of electronic and thermal Enthalpies -613.824119 Eh
Sum of electronic and thermal Free Energies -613.888680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7021 1.9785 -0.3730 2.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7593 -79.7391 -82.8345 2.7812 -6.1949 4.8202

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