GENERAL INFO

Title: 000148630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -535.569043422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 3.7736 0.9702 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7393 -69.1632 -69.5441 -5.2687 3.1589 -4.2598

JOB |

Energies

Energy Value Units
SCF Done: -535.569048289 Eh
Zero-point correction 0.231356 Eh
Thermal correction to Energy 0.245584 Eh
Thermal correction to Enthalpy 0.246528 Eh
Thermal correction to Gibbs Free Energy 0.188653 Eh
Sum of electronic and zero-point Energies -535.337692 Eh
Sum of electronic and thermal Energies -535.323465 Eh
Sum of electronic and thermal Enthalpies -535.322520 Eh
Sum of electronic and thermal Free Energies -535.380396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2876 3.7674 0.9977 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4919 -69.7755 -69.6368 -5.5314 2.8757 -3.8673

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