GENERAL INFO

Title: 000239204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144913
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: -725.900180638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0277 -0.0009 0.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3317 -80.2154 -109.3251 -0.0008 -7.9105 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -725.900207475 Eh
Zero-point correction 0.260475 Eh
Thermal correction to Energy 0.277763 Eh
Thermal correction to Enthalpy 0.278707 Eh
Thermal correction to Gibbs Free Energy 0.214937 Eh
Sum of electronic and zero-point Energies -725.639732 Eh
Sum of electronic and thermal Energies -725.622445 Eh
Sum of electronic and thermal Enthalpies -725.621500 Eh
Sum of electronic and thermal Free Energies -725.685270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -0.0024 -0.0006 0.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2107 -85.5644 -107.0897 -0.0018 0.0025 -10.7550

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