GENERAL INFO

Title: 000145472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79313
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: -724.647479988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8304 -3.8760 1.0804 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9886 -93.8562 -90.9194 11.3507 -3.6620 4.1294

JOB |

Energies

Energy Value Units
SCF Done: -724.647490125 Eh
Zero-point correction 0.238912 Eh
Thermal correction to Energy 0.253996 Eh
Thermal correction to Enthalpy 0.254940 Eh
Thermal correction to Gibbs Free Energy 0.195939 Eh
Sum of electronic and zero-point Energies -724.408578 Eh
Sum of electronic and thermal Energies -724.393494 Eh
Sum of electronic and thermal Enthalpies -724.392550 Eh
Sum of electronic and thermal Free Energies -724.451551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7355 3.8580 1.3545 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2093 -94.6180 -91.6455 11.1358 4.1319 -4.8878

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