GENERAL INFO

Title: 000228356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142408
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: -648.491267880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2097 -0.9585 0.8125 6.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6346 -79.1886 -84.6005 3.7747 6.0885 -1.5655

JOB |

Energies

Energy Value Units
SCF Done: -648.491280577 Eh
Zero-point correction 0.227839 Eh
Thermal correction to Energy 0.241977 Eh
Thermal correction to Enthalpy 0.242921 Eh
Thermal correction to Gibbs Free Energy 0.184598 Eh
Sum of electronic and zero-point Energies -648.263441 Eh
Sum of electronic and thermal Energies -648.249303 Eh
Sum of electronic and thermal Enthalpies -648.248359 Eh
Sum of electronic and thermal Free Energies -648.306682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2069 0.9826 0.8041 6.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6734 -79.0616 -84.8178 3.2980 -6.4405 1.3147

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