GENERAL INFO

Title: 000247905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.578786418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2053 1.2543 0.1392 1.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1606 -73.7708 -81.8168 4.4305 -1.2725 -0.1086

JOB |

Energies

Energy Value Units
SCF Done: -558.578791325 Eh
Zero-point correction 0.255624 Eh
Thermal correction to Energy 0.270155 Eh
Thermal correction to Enthalpy 0.271099 Eh
Thermal correction to Gibbs Free Energy 0.215188 Eh
Sum of electronic and zero-point Energies -558.323168 Eh
Sum of electronic and thermal Energies -558.308637 Eh
Sum of electronic and thermal Enthalpies -558.307693 Eh
Sum of electronic and thermal Free Energies -558.363604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3261 -1.1335 -0.0075 1.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2255 -74.8677 -81.6677 -3.8055 1.9571 -0.6808

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