GENERAL INFO

Title: 000233634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138594
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: -648.578511824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7861 -0.1678 4.6401 4.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1134 -86.8624 -85.1223 12.9354 -7.7400 -1.1054

JOB |

Energies

Energy Value Units
SCF Done: -648.578521822 Eh
Zero-point correction 0.228342 Eh
Thermal correction to Energy 0.242708 Eh
Thermal correction to Enthalpy 0.243652 Eh
Thermal correction to Gibbs Free Energy 0.185755 Eh
Sum of electronic and zero-point Energies -648.350180 Eh
Sum of electronic and thermal Energies -648.335814 Eh
Sum of electronic and thermal Enthalpies -648.334870 Eh
Sum of electronic and thermal Free Energies -648.392767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7910 3.8806 2.5475 4.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7609 -86.5513 -86.2965 -0.6870 -15.6180 1.3463

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