GENERAL INFO

Title: 000248791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O
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: -648.299107988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5318 2.0356 -0.0362 2.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8755 -96.0081 -84.6400 11.9999 3.4338 -2.4323

JOB |

Energies

Energy Value Units
SCF Done: -648.299079591 Eh
Zero-point correction 0.213828 Eh
Thermal correction to Energy 0.226832 Eh
Thermal correction to Enthalpy 0.227776 Eh
Thermal correction to Gibbs Free Energy 0.174126 Eh
Sum of electronic and zero-point Energies -648.085251 Eh
Sum of electronic and thermal Energies -648.072248 Eh
Sum of electronic and thermal Enthalpies -648.071304 Eh
Sum of electronic and thermal Free Energies -648.124953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4975 -1.5793 1.3250 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1793 -93.9550 -86.8744 -10.9960 4.5215 5.1622

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