GENERAL INFO

Title: 000163317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -724.712109094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8269 1.5566 2.3416 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1195 -103.1337 -88.9884 8.2882 -0.4724 5.3478

JOB |

Energies

Energy Value Units
SCF Done: -724.712106203 Eh
Zero-point correction 0.241106 Eh
Thermal correction to Energy 0.255659 Eh
Thermal correction to Enthalpy 0.256603 Eh
Thermal correction to Gibbs Free Energy 0.199459 Eh
Sum of electronic and zero-point Energies -724.471000 Eh
Sum of electronic and thermal Energies -724.456448 Eh
Sum of electronic and thermal Enthalpies -724.455504 Eh
Sum of electronic and thermal Free Energies -724.512647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6104 0.6424 -2.9449 3.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8443 -104.3625 -87.9140 -8.1981 2.8393 0.5831

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