GENERAL INFO

Title: 000288883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.798169878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 -0.0441 0.8524 1.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8235 -82.2467 -95.6111 0.7355 -6.2587 -1.9391

JOB |

Energies

Energy Value Units
SCF Done: -725.797986454 Eh
Zero-point correction 0.263255 Eh
Thermal correction to Energy 0.277031 Eh
Thermal correction to Enthalpy 0.277975 Eh
Thermal correction to Gibbs Free Energy 0.222013 Eh
Sum of electronic and zero-point Energies -725.534732 Eh
Sum of electronic and thermal Energies -725.520956 Eh
Sum of electronic and thermal Enthalpies -725.520012 Eh
Sum of electronic and thermal Free Energies -725.575973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2177 0.0101 0.7999 1.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0216 -83.3162 -94.1307 0.7972 -6.2635 -3.6298

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