GENERAL INFO

Title: 000020999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 2
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: -648.593798506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1181 2.0692 1.6139 4.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1339 -82.4499 -82.4073 -3.3308 10.3598 2.7259

JOB |

Energies

Energy Value Units
SCF Done: -648.593773042 Eh
Zero-point correction 0.228483 Eh
Thermal correction to Energy 0.242729 Eh
Thermal correction to Enthalpy 0.243674 Eh
Thermal correction to Gibbs Free Energy 0.184923 Eh
Sum of electronic and zero-point Energies -648.365290 Eh
Sum of electronic and thermal Energies -648.351044 Eh
Sum of electronic and thermal Enthalpies -648.350099 Eh
Sum of electronic and thermal Free Energies -648.408850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2380 -1.9899 -1.4705 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2380 -81.2885 -84.1874 9.8343 -4.8348 3.2246

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