GENERAL INFO

Title: 000235547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137246
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: -648.575516200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -2.6980 -1.1124 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0007 -86.2329 -83.8775 2.5771 -9.0403 -4.2536

JOB |

Energies

Energy Value Units
SCF Done: -648.575466699 Eh
Zero-point correction 0.227950 Eh
Thermal correction to Energy 0.242679 Eh
Thermal correction to Enthalpy 0.243623 Eh
Thermal correction to Gibbs Free Energy 0.185684 Eh
Sum of electronic and zero-point Energies -648.347517 Eh
Sum of electronic and thermal Energies -648.332788 Eh
Sum of electronic and thermal Enthalpies -648.331844 Eh
Sum of electronic and thermal Free Energies -648.389782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7625 1.6011 2.3245 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6600 -83.4595 -83.1987 -10.7379 0.0579 -1.6717

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