GENERAL INFO

Title: 000100867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -573.678638972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9326 -2.2738 -1.6117 3.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8312 -76.4105 -74.9268 -5.1205 4.4290 -0.1510

JOB |

Energies

Energy Value Units
SCF Done: -573.678627578 Eh
Zero-point correction 0.241322 Eh
Thermal correction to Energy 0.254435 Eh
Thermal correction to Enthalpy 0.255379 Eh
Thermal correction to Gibbs Free Energy 0.201237 Eh
Sum of electronic and zero-point Energies -573.437305 Eh
Sum of electronic and thermal Energies -573.424193 Eh
Sum of electronic and thermal Enthalpies -573.423249 Eh
Sum of electronic and thermal Free Energies -573.477391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9088 -2.3236 1.5683 3.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6573 -76.7321 -74.9682 4.8779 4.4307 0.1152

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