GENERAL INFO

Title: 000217844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131326
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: -649.756774022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4998 0.3550 1.1924 1.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4849 -97.7280 -84.5096 0.7409 -0.8730 1.5429

JOB |

Energies

Energy Value Units
SCF Done: -649.756777875 Eh
Zero-point correction 0.249228 Eh
Thermal correction to Energy 0.264473 Eh
Thermal correction to Enthalpy 0.265418 Eh
Thermal correction to Gibbs Free Energy 0.204634 Eh
Sum of electronic and zero-point Energies -649.507550 Eh
Sum of electronic and thermal Energies -649.492304 Eh
Sum of electronic and thermal Enthalpies -649.491360 Eh
Sum of electronic and thermal Free Energies -649.552144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4910 -0.0134 -1.2477 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3369 -97.5384 -84.7189 -1.2354 0.9521 -2.1349

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