GENERAL INFO

Title: 000213707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.718124886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1816 -0.2484 0.0178 5.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7799 -79.4522 -80.2072 -7.2613 0.1010 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -612.718106605 Eh
Zero-point correction 0.250971 Eh
Thermal correction to Energy 0.265318 Eh
Thermal correction to Enthalpy 0.266262 Eh
Thermal correction to Gibbs Free Energy 0.208603 Eh
Sum of electronic and zero-point Energies -612.467135 Eh
Sum of electronic and thermal Energies -612.452789 Eh
Sum of electronic and thermal Enthalpies -612.451845 Eh
Sum of electronic and thermal Free Energies -612.509503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1681 -0.4454 -0.0025 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9336 -80.0540 -80.2097 7.9353 -0.0470 0.0546

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