GENERAL INFO

Title: 000240299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.576292553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6524 0.5753 -1.4308 5.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5597 -76.2096 -76.5842 -3.4216 4.7404 2.3794

JOB |

Energies

Energy Value Units
SCF Done: -610.576213225 Eh
Zero-point correction 0.227406 Eh
Thermal correction to Energy 0.239022 Eh
Thermal correction to Enthalpy 0.239966 Eh
Thermal correction to Gibbs Free Energy 0.189852 Eh
Sum of electronic and zero-point Energies -610.348807 Eh
Sum of electronic and thermal Energies -610.337192 Eh
Sum of electronic and thermal Enthalpies -610.336247 Eh
Sum of electronic and thermal Free Energies -610.386361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6583 1.1575 -0.9854 5.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3395 -78.3850 -77.4829 -3.7214 -3.6333 -3.8427

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