GENERAL INFO

Title: 000233648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.193783094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2208 3.3069 -1.2487 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4409 -84.8143 -83.6485 2.4851 -1.5279 0.9875

JOB |

Energies

Energy Value Units
SCF Done: -562.193790277 Eh
Zero-point correction 0.323279 Eh
Thermal correction to Energy 0.340282 Eh
Thermal correction to Enthalpy 0.341226 Eh
Thermal correction to Gibbs Free Energy 0.277920 Eh
Sum of electronic and zero-point Energies -561.870511 Eh
Sum of electronic and thermal Energies -561.853508 Eh
Sum of electronic and thermal Enthalpies -561.852564 Eh
Sum of electronic and thermal Free Energies -561.915871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4122 3.1448 -1.3108 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8714 -84.4979 -83.7363 2.7979 -1.6890 0.9767

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