GENERAL INFO

Title: 000274611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169736
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: -558.516056203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5996 -1.6176 -3.3795 3.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3449 -78.8209 -80.1179 -0.1446 -7.1927 0.2915

JOB |

Energies

Energy Value Units
SCF Done: -558.516035798 Eh
Zero-point correction 0.257631 Eh
Thermal correction to Energy 0.271131 Eh
Thermal correction to Enthalpy 0.272075 Eh
Thermal correction to Gibbs Free Energy 0.217494 Eh
Sum of electronic and zero-point Energies -558.258405 Eh
Sum of electronic and thermal Energies -558.244905 Eh
Sum of electronic and thermal Enthalpies -558.243961 Eh
Sum of electronic and thermal Free Energies -558.298541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4568 0.4027 -3.7449 3.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8013 -79.3485 -79.4335 2.0720 6.3572 -0.8033

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