GENERAL INFO

Title: 000238308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.333312850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6130 -2.1718 0.0004 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5688 -70.9386 -73.8599 1.0765 10.7962 -1.1065

JOB |

Energies

Energy Value Units
SCF Done: -519.333297334 Eh
Zero-point correction 0.228901 Eh
Thermal correction to Energy 0.241444 Eh
Thermal correction to Enthalpy 0.242389 Eh
Thermal correction to Gibbs Free Energy 0.189865 Eh
Sum of electronic and zero-point Energies -519.104396 Eh
Sum of electronic and thermal Energies -519.091853 Eh
Sum of electronic and thermal Enthalpies -519.090909 Eh
Sum of electronic and thermal Free Energies -519.143432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 0.8258 1.8796 3.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7946 -72.1727 -71.4471 9.5110 -4.7508 0.9087

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