GENERAL INFO

Title: 000249891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O2
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: -649.758367347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.4612 -0.0222 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2566 -83.3733 -93.1985 0.0805 12.4850 -0.0689

JOB |

Energies

Energy Value Units
SCF Done: -649.758368784 Eh
Zero-point correction 0.248409 Eh
Thermal correction to Energy 0.264680 Eh
Thermal correction to Enthalpy 0.265624 Eh
Thermal correction to Gibbs Free Energy 0.200737 Eh
Sum of electronic and zero-point Energies -649.509960 Eh
Sum of electronic and thermal Energies -649.493689 Eh
Sum of electronic and thermal Enthalpies -649.492745 Eh
Sum of electronic and thermal Free Energies -649.557631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0017 3.4612 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3748 -93.0809 -82.1544 -12.6207 -0.0067 0.0008

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