GENERAL INFO

Title: 000222966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132238
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: -723.408083908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0083 0.7107 2.8281 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7708 -111.7490 -90.5247 -7.3693 -6.7488 6.5276

JOB |

Energies

Energy Value Units
SCF Done: -723.408085294 Eh
Zero-point correction 0.213341 Eh
Thermal correction to Energy 0.229744 Eh
Thermal correction to Enthalpy 0.230688 Eh
Thermal correction to Gibbs Free Energy 0.167991 Eh
Sum of electronic and zero-point Energies -723.194744 Eh
Sum of electronic and thermal Energies -723.178341 Eh
Sum of electronic and thermal Enthalpies -723.177397 Eh
Sum of electronic and thermal Free Energies -723.240095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0270 -1.5428 2.4518 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7530 -106.1294 -95.6257 -10.2122 3.4905 -10.9011

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