GENERAL INFO

Title: 000205799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124552
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: -649.692124773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2534 -0.6084 0.9511 1.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1057 -75.4366 -84.6724 3.9104 9.8008 -0.5130

JOB |

Energies

Energy Value Units
SCF Done: -649.692120905 Eh
Zero-point correction 0.249623 Eh
Thermal correction to Energy 0.265218 Eh
Thermal correction to Enthalpy 0.266163 Eh
Thermal correction to Gibbs Free Energy 0.206132 Eh
Sum of electronic and zero-point Energies -649.442498 Eh
Sum of electronic and thermal Energies -649.426903 Eh
Sum of electronic and thermal Enthalpies -649.425958 Eh
Sum of electronic and thermal Free Energies -649.485989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2417 -0.6730 -0.9229 1.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4822 -75.3022 -84.3940 -3.0717 9.7191 -0.1668

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