GENERAL INFO

Title: 000092467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 1
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: -573.404764097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2430 1.7155 0.7138 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3961 -68.6460 -83.0395 7.7133 -1.9660 0.3613

JOB |

Energies

Energy Value Units
SCF Done: -573.404760039 Eh
Zero-point correction 0.226700 Eh
Thermal correction to Energy 0.238330 Eh
Thermal correction to Enthalpy 0.239274 Eh
Thermal correction to Gibbs Free Energy 0.189058 Eh
Sum of electronic and zero-point Energies -573.178060 Eh
Sum of electronic and thermal Energies -573.166430 Eh
Sum of electronic and thermal Enthalpies -573.165486 Eh
Sum of electronic and thermal Free Energies -573.215702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2458 1.6850 -0.7748 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8465 -68.6939 -83.0275 -7.9548 -1.5976 -0.7942

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