GENERAL INFO

Title: 000289977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182956
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: -649.827701292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5569 -4.3172 -0.5248 4.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8148 -79.9173 -86.7879 5.0645 4.4900 2.1071

JOB |

Energies

Energy Value Units
SCF Done: -649.827654728 Eh
Zero-point correction 0.251599 Eh
Thermal correction to Energy 0.266362 Eh
Thermal correction to Enthalpy 0.267307 Eh
Thermal correction to Gibbs Free Energy 0.208383 Eh
Sum of electronic and zero-point Energies -649.576056 Eh
Sum of electronic and thermal Energies -649.561292 Eh
Sum of electronic and thermal Enthalpies -649.560348 Eh
Sum of electronic and thermal Free Energies -649.619272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4545 -4.3611 -0.4506 4.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0126 -79.6831 -87.3816 -7.1254 3.1136 -0.5025

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