GENERAL INFO

Title: 000171763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107886
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: -535.597487324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 2.4721 -1.5139 3.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9696 -73.6358 -67.8945 -0.4453 8.6243 1.7242

JOB |

Energies

Energy Value Units
SCF Done: -535.597436906 Eh
Zero-point correction 0.232597 Eh
Thermal correction to Energy 0.246798 Eh
Thermal correction to Enthalpy 0.247742 Eh
Thermal correction to Gibbs Free Energy 0.187233 Eh
Sum of electronic and zero-point Energies -535.364839 Eh
Sum of electronic and thermal Energies -535.350639 Eh
Sum of electronic and thermal Enthalpies -535.349695 Eh
Sum of electronic and thermal Free Energies -535.410204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8088 -2.0539 2.0439 3.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1015 -72.5919 -69.2110 -1.7783 -8.2492 2.9697

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