GENERAL INFO

Title: 000105400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 2
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: -648.599529560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4614 -3.5549 -0.2729 3.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8826 -76.4983 -86.3296 18.2387 1.1835 -4.6782

JOB |

Energies

Energy Value Units
SCF Done: -648.599547920 Eh
Zero-point correction 0.228146 Eh
Thermal correction to Energy 0.242909 Eh
Thermal correction to Enthalpy 0.243853 Eh
Thermal correction to Gibbs Free Energy 0.186014 Eh
Sum of electronic and zero-point Energies -648.371402 Eh
Sum of electronic and thermal Energies -648.356639 Eh
Sum of electronic and thermal Enthalpies -648.355695 Eh
Sum of electronic and thermal Free Energies -648.413534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3659 3.5655 0.2813 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9096 -77.5323 -86.3266 -18.1620 -1.7655 -4.3061

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