GENERAL INFO

Title: 000079323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51470
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: -573.474496634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0307 -0.9779 0.5083 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6351 -76.0865 -81.4168 7.1693 5.2962 3.1119

JOB |

Energies

Energy Value Units
SCF Done: -573.474526675 Eh
Zero-point correction 0.224933 Eh
Thermal correction to Energy 0.237951 Eh
Thermal correction to Enthalpy 0.238895 Eh
Thermal correction to Gibbs Free Energy 0.185274 Eh
Sum of electronic and zero-point Energies -573.249593 Eh
Sum of electronic and thermal Energies -573.236576 Eh
Sum of electronic and thermal Enthalpies -573.235632 Eh
Sum of electronic and thermal Free Energies -573.289253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0259 1.0023 0.4689 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5983 -76.3588 -82.7311 6.4662 -2.6037 -1.9282

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