GENERAL INFO

Title: 000280985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.560686981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4421 -0.8012 -1.5764 2.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8623 -74.0682 -86.9406 -3.2722 4.8286 -0.7380

JOB |

Energies

Energy Value Units
SCF Done: -648.560671917 Eh
Zero-point correction 0.228105 Eh
Thermal correction to Energy 0.242497 Eh
Thermal correction to Enthalpy 0.243441 Eh
Thermal correction to Gibbs Free Energy 0.185213 Eh
Sum of electronic and zero-point Energies -648.332567 Eh
Sum of electronic and thermal Energies -648.318175 Eh
Sum of electronic and thermal Enthalpies -648.317231 Eh
Sum of electronic and thermal Free Energies -648.375459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4718 0.7286 -1.5840 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4724 -74.0986 -87.2906 -3.7652 -3.9646 0.3061

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