GENERAL INFO

Title: 000207744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.855689546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6162 2.5281 -3.5077 4.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2483 -88.1250 -102.1715 -2.1523 -0.6860 4.6749

JOB |

Energies

Energy Value Units
SCF Done: -725.855677837 Eh
Zero-point correction 0.259486 Eh
Thermal correction to Energy 0.276938 Eh
Thermal correction to Enthalpy 0.277882 Eh
Thermal correction to Gibbs Free Energy 0.213684 Eh
Sum of electronic and zero-point Energies -725.596192 Eh
Sum of electronic and thermal Energies -725.578740 Eh
Sum of electronic and thermal Enthalpies -725.577796 Eh
Sum of electronic and thermal Free Energies -725.641994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1022 -2.9652 3.2056 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7703 -87.3135 -101.9766 5.9287 -2.0464 6.0357

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