GENERAL INFO

Title: 000241032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148189
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: -649.772107926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2808 0.0001 0.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4118 -82.2608 -86.3910 0.0071 -10.9421 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -649.772015159 Eh
Zero-point correction 0.248106 Eh
Thermal correction to Energy 0.264454 Eh
Thermal correction to Enthalpy 0.265399 Eh
Thermal correction to Gibbs Free Energy 0.200506 Eh
Sum of electronic and zero-point Energies -649.523909 Eh
Sum of electronic and thermal Energies -649.507561 Eh
Sum of electronic and thermal Enthalpies -649.506617 Eh
Sum of electronic and thermal Free Energies -649.571509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0005 0.2798 0.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5740 -89.2377 -82.4507 -8.6450 0.0077 0.0038

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