GENERAL INFO

Title: 000130259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -534.345855668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7620 -3.5428 -1.2494 4.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9800 -64.2806 -67.0499 -0.1246 -13.5932 -0.7787

JOB |

Energies

Energy Value Units
SCF Done: -534.345885079 Eh
Zero-point correction 0.211190 Eh
Thermal correction to Energy 0.222930 Eh
Thermal correction to Enthalpy 0.223874 Eh
Thermal correction to Gibbs Free Energy 0.173187 Eh
Sum of electronic and zero-point Energies -534.134695 Eh
Sum of electronic and thermal Energies -534.122956 Eh
Sum of electronic and thermal Enthalpies -534.122011 Eh
Sum of electronic and thermal Free Energies -534.172698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5297 3.8726 0.5885 4.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5285 -65.6109 -64.9643 3.8330 11.9284 -1.5355

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