GENERAL INFO

Title: 000272634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.662933274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4677 -1.0902 -2.6471 5.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5798 -87.9056 -93.8304 -8.6700 -11.2754 -4.9497

JOB |

Energies

Energy Value Units
SCF Done: -724.662987986 Eh
Zero-point correction 0.238678 Eh
Thermal correction to Energy 0.254501 Eh
Thermal correction to Enthalpy 0.255445 Eh
Thermal correction to Gibbs Free Energy 0.192671 Eh
Sum of electronic and zero-point Energies -724.424310 Eh
Sum of electronic and thermal Energies -724.408487 Eh
Sum of electronic and thermal Enthalpies -724.407543 Eh
Sum of electronic and thermal Free Energies -724.470317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4666 0.7879 2.7536 5.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8081 -87.0288 -95.1645 6.9623 12.4367 -4.2225

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