GENERAL INFO

Title: 000123428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91356
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: -573.456373508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 4.7598 -0.0323 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6807 -73.6120 -82.2721 -8.8285 -0.2650 -0.1115

JOB |

Energies

Energy Value Units
SCF Done: -573.456374788 Eh
Zero-point correction 0.223682 Eh
Thermal correction to Energy 0.237557 Eh
Thermal correction to Enthalpy 0.238502 Eh
Thermal correction to Gibbs Free Energy 0.181832 Eh
Sum of electronic and zero-point Energies -573.232693 Eh
Sum of electronic and thermal Energies -573.218817 Eh
Sum of electronic and thermal Enthalpies -573.217873 Eh
Sum of electronic and thermal Free Energies -573.274543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3558 4.7575 0.0400 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9890 -74.1505 -82.2712 8.1432 -0.2752 0.1149

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