GENERAL INFO

Title: 000232317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139263
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: -724.743483072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5072 -0.6446 -1.9891 3.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4972 -102.9076 -92.9023 5.8883 3.8380 6.8600

JOB |

Energies

Energy Value Units
SCF Done: -724.743502047 Eh
Zero-point correction 0.241294 Eh
Thermal correction to Energy 0.256114 Eh
Thermal correction to Enthalpy 0.257058 Eh
Thermal correction to Gibbs Free Energy 0.196947 Eh
Sum of electronic and zero-point Energies -724.502208 Eh
Sum of electronic and thermal Energies -724.487388 Eh
Sum of electronic and thermal Enthalpies -724.486444 Eh
Sum of electronic and thermal Free Energies -724.546555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4885 -0.7854 1.9616 3.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0784 -101.8727 -94.0832 -6.2157 3.3433 -7.4088

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