GENERAL INFO

Title: 000041360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -647.401724422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8808 2.5993 -2.6418 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4843 -80.0035 -84.4325 3.4278 -4.2675 4.3044

JOB |

Energies

Energy Value Units
SCF Done: -647.401690775 Eh
Zero-point correction 0.208771 Eh
Thermal correction to Energy 0.221047 Eh
Thermal correction to Enthalpy 0.221992 Eh
Thermal correction to Gibbs Free Energy 0.171119 Eh
Sum of electronic and zero-point Energies -647.192920 Eh
Sum of electronic and thermal Energies -647.180643 Eh
Sum of electronic and thermal Enthalpies -647.179699 Eh
Sum of electronic and thermal Free Energies -647.230572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7374 -2.7425 2.5950 4.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5659 -80.3730 -84.1950 -3.8795 4.2249 4.4691

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