GENERAL INFO

Title: 000281507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175824
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: -649.774502720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4123 -3.4000 3.0459 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0612 -98.3526 -79.5806 0.2796 7.1035 6.7675

JOB |

Energies

Energy Value Units
SCF Done: -649.774485175 Eh
Zero-point correction 0.249357 Eh
Thermal correction to Energy 0.264364 Eh
Thermal correction to Enthalpy 0.265308 Eh
Thermal correction to Gibbs Free Energy 0.207967 Eh
Sum of electronic and zero-point Energies -649.525128 Eh
Sum of electronic and thermal Energies -649.510122 Eh
Sum of electronic and thermal Enthalpies -649.509177 Eh
Sum of electronic and thermal Free Energies -649.566518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5366 -3.3591 3.0311 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2636 -98.8348 -79.5113 0.3652 7.4750 6.6387

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