GENERAL INFO

Title: 000292553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.812890946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0700 -0.4418 2.6874 10.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8445 -89.6387 -98.1743 -0.9633 6.6224 1.7229

JOB |

Energies

Energy Value Units
SCF Done: -725.812811702 Eh
Zero-point correction 0.264154 Eh
Thermal correction to Energy 0.277807 Eh
Thermal correction to Enthalpy 0.278751 Eh
Thermal correction to Gibbs Free Energy 0.222992 Eh
Sum of electronic and zero-point Energies -725.548658 Eh
Sum of electronic and thermal Energies -725.535005 Eh
Sum of electronic and thermal Enthalpies -725.534061 Eh
Sum of electronic and thermal Free Energies -725.589820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3088 0.0688 -1.5986 10.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1234 -89.3035 -96.9904 -0.1670 3.3425 0.1286

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