GENERAL INFO

Title: 000197139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.472342980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2617 2.4748 0.9167 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3454 -74.6855 -80.8588 13.2753 -1.2099 4.9946

JOB |

Energies

Energy Value Units
SCF Done: -594.472363997 Eh
Zero-point correction 0.233584 Eh
Thermal correction to Energy 0.247550 Eh
Thermal correction to Enthalpy 0.248494 Eh
Thermal correction to Gibbs Free Energy 0.192774 Eh
Sum of electronic and zero-point Energies -594.238780 Eh
Sum of electronic and thermal Energies -594.224814 Eh
Sum of electronic and thermal Enthalpies -594.223870 Eh
Sum of electronic and thermal Free Energies -594.279590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4000 2.4627 0.7282 2.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0970 -72.4013 -81.7746 13.3208 -2.5999 3.5625

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