GENERAL INFO

Title: 000082057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -649.741298053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9200 -0.0006 -0.0035 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0778 -101.8509 -88.0981 -0.0376 -0.0019 4.4836

JOB |

Energies

Energy Value Units
SCF Done: -649.741310092 Eh
Zero-point correction 0.250820 Eh
Thermal correction to Energy 0.266304 Eh
Thermal correction to Enthalpy 0.267249 Eh
Thermal correction to Gibbs Free Energy 0.207513 Eh
Sum of electronic and zero-point Energies -649.490490 Eh
Sum of electronic and thermal Energies -649.475006 Eh
Sum of electronic and thermal Enthalpies -649.474062 Eh
Sum of electronic and thermal Free Energies -649.533797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9200 0.0004 0.0031 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3238 -101.7247 -88.2243 0.0269 -0.0134 4.6715

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