GENERAL INFO

Title: 000270950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169465
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: -612.719265648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1374 3.8145 -0.9794 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5816 -76.6971 -89.2960 -7.1078 0.3976 -0.5435

JOB |

Energies

Energy Value Units
SCF Done: -612.719285605 Eh
Zero-point correction 0.252117 Eh
Thermal correction to Energy 0.267316 Eh
Thermal correction to Enthalpy 0.268261 Eh
Thermal correction to Gibbs Free Energy 0.207317 Eh
Sum of electronic and zero-point Energies -612.467168 Eh
Sum of electronic and thermal Energies -612.451969 Eh
Sum of electronic and thermal Enthalpies -612.451025 Eh
Sum of electronic and thermal Free Energies -612.511968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1693 3.8706 0.6752 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8513 -76.7602 -89.3101 6.4456 -0.3623 -0.4873

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