GENERAL INFO

Title: 000181901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 1
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: -651.956979285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4678 -3.4090 1.7989 4.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5694 -83.6739 -91.2332 -11.3045 0.4598 2.6595

JOB |

Energies

Energy Value Units
SCF Done: -651.956993214 Eh
Zero-point correction 0.279792 Eh
Thermal correction to Energy 0.296380 Eh
Thermal correction to Enthalpy 0.297324 Eh
Thermal correction to Gibbs Free Energy 0.232535 Eh
Sum of electronic and zero-point Energies -651.677202 Eh
Sum of electronic and thermal Energies -651.660614 Eh
Sum of electronic and thermal Enthalpies -651.659669 Eh
Sum of electronic and thermal Free Energies -651.724458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 3.4264 -1.7054 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2443 -83.9526 -91.2162 10.9545 -0.0925 3.0304

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