GENERAL INFO

Title: 000011405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -519.328467850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 0.0884 -0.1926 1.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4433 -73.1368 -75.4440 7.5291 0.1374 0.9470

JOB |

Energies

Energy Value Units
SCF Done: -519.328430070 Eh
Zero-point correction 0.229136 Eh
Thermal correction to Energy 0.241955 Eh
Thermal correction to Enthalpy 0.242899 Eh
Thermal correction to Gibbs Free Energy 0.189493 Eh
Sum of electronic and zero-point Energies -519.099294 Eh
Sum of electronic and thermal Energies -519.086475 Eh
Sum of electronic and thermal Enthalpies -519.085531 Eh
Sum of electronic and thermal Free Energies -519.138937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6263 -0.1808 -0.1938 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5185 -74.0636 -75.0331 7.1898 -1.5290 -1.2803

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