GENERAL INFO

Title: 000089270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58168
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: -572.520569541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2186 -4.2732 -2.4631 5.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9856 -76.5508 -72.3977 -8.5206 15.4186 -0.4758

JOB |

Energies

Energy Value Units
SCF Done: -572.520564499 Eh
Zero-point correction 0.220277 Eh
Thermal correction to Energy 0.232357 Eh
Thermal correction to Enthalpy 0.233301 Eh
Thermal correction to Gibbs Free Energy 0.180630 Eh
Sum of electronic and zero-point Energies -572.300288 Eh
Sum of electronic and thermal Energies -572.288207 Eh
Sum of electronic and thermal Enthalpies -572.287263 Eh
Sum of electronic and thermal Free Energies -572.339934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 0.6523 4.8435 5.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6976 -69.9819 -76.9369 18.3586 -2.2903 0.5648

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