GENERAL INFO

Title: 000258747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.449544625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3660 -3.8214 0.1184 9.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1976 -83.0207 -94.6793 -6.1228 0.2536 -0.2566

JOB |

Energies

Energy Value Units
SCF Done: -723.449541515 Eh
Zero-point correction 0.220929 Eh
Thermal correction to Energy 0.233638 Eh
Thermal correction to Enthalpy 0.234582 Eh
Thermal correction to Gibbs Free Energy 0.181630 Eh
Sum of electronic and zero-point Energies -723.228612 Eh
Sum of electronic and thermal Energies -723.215904 Eh
Sum of electronic and thermal Enthalpies -723.214960 Eh
Sum of electronic and thermal Free Energies -723.267912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3467 3.8642 -0.0823 9.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9836 -82.7899 -94.6806 6.1376 -0.1811 -0.2138

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