GENERAL INFO

Title: 000249854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.577488955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9747 0.6842 1.6763 3.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6642 -89.7591 -75.6951 -5.2794 2.7898 6.4084

JOB |

Energies

Energy Value Units
SCF Done: -610.577460989 Eh
Zero-point correction 0.225139 Eh
Thermal correction to Energy 0.237664 Eh
Thermal correction to Enthalpy 0.238608 Eh
Thermal correction to Gibbs Free Energy 0.184977 Eh
Sum of electronic and zero-point Energies -610.352322 Eh
Sum of electronic and thermal Energies -610.339797 Eh
Sum of electronic and thermal Enthalpies -610.338853 Eh
Sum of electronic and thermal Free Energies -610.392484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9299 0.5979 1.7853 3.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1514 -90.2904 -75.1039 -5.5476 2.2232 5.5785

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