GENERAL INFO

Title: 000083121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 1
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: -498.488897920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 3.4941 1.3860 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2966 -69.0674 -70.2698 6.6984 0.2123 -0.0759

JOB |

Energies

Energy Value Units
SCF Done: -498.488920160 Eh
Zero-point correction 0.232709 Eh
Thermal correction to Energy 0.246361 Eh
Thermal correction to Enthalpy 0.247305 Eh
Thermal correction to Gibbs Free Energy 0.190693 Eh
Sum of electronic and zero-point Energies -498.256211 Eh
Sum of electronic and thermal Energies -498.242559 Eh
Sum of electronic and thermal Enthalpies -498.241615 Eh
Sum of electronic and thermal Free Energies -498.298228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -3.7468 -0.2933 3.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1852 -69.1340 -70.1429 -6.6944 1.6388 -0.2287

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