GENERAL INFO

Title: 000248215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150710
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: -724.712510547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4312 0.7650 -1.5794 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0255 -70.5956 -102.2084 -6.8750 3.4067 3.1041

JOB |

Energies

Energy Value Units
SCF Done: -724.712511938 Eh
Zero-point correction 0.240049 Eh
Thermal correction to Energy 0.255026 Eh
Thermal correction to Enthalpy 0.255971 Eh
Thermal correction to Gibbs Free Energy 0.197179 Eh
Sum of electronic and zero-point Energies -724.472463 Eh
Sum of electronic and thermal Energies -724.457486 Eh
Sum of electronic and thermal Enthalpies -724.456541 Eh
Sum of electronic and thermal Free Energies -724.515332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 1.0006 -1.4572 2.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1366 -72.3567 -100.9723 -7.4482 2.3523 6.8876

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