GENERAL INFO

Title: 000085917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -572.505531522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5938 0.7929 -0.4116 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5579 -65.5122 -73.0135 15.0151 -4.7022 -3.4981

JOB |

Energies

Energy Value Units
SCF Done: -572.505517600 Eh
Zero-point correction 0.215621 Eh
Thermal correction to Energy 0.229753 Eh
Thermal correction to Enthalpy 0.230697 Eh
Thermal correction to Gibbs Free Energy 0.173414 Eh
Sum of electronic and zero-point Energies -572.289897 Eh
Sum of electronic and thermal Energies -572.275764 Eh
Sum of electronic and thermal Enthalpies -572.274820 Eh
Sum of electronic and thermal Free Energies -572.332104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6068 0.8366 -0.0458 3.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6181 -64.5375 -74.3399 15.9022 -0.0905 -0.2097

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