GENERAL INFO

Title: 000288149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184359
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: -558.531709822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4155 -0.8994 0.1432 1.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1803 -74.1101 -79.1669 -2.2199 0.9703 -1.3371

JOB |

Energies

Energy Value Units
SCF Done: -558.531688876 Eh
Zero-point correction 0.258877 Eh
Thermal correction to Energy 0.271254 Eh
Thermal correction to Enthalpy 0.272198 Eh
Thermal correction to Gibbs Free Energy 0.221543 Eh
Sum of electronic and zero-point Energies -558.272812 Eh
Sum of electronic and thermal Energies -558.260435 Eh
Sum of electronic and thermal Enthalpies -558.259491 Eh
Sum of electronic and thermal Free Energies -558.310145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 0.8825 0.1058 1.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8592 -74.3018 -79.2923 -2.5423 -0.9513 1.0659

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