GENERAL INFO

Title: 000244188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO
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: -559.778165459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8959 -2.6279 -1.5785 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0012 -82.6140 -78.6397 -0.4612 -4.6912 -2.2325

JOB |

Energies

Energy Value Units
SCF Done: -559.778147280 Eh
Zero-point correction 0.280389 Eh
Thermal correction to Energy 0.294070 Eh
Thermal correction to Enthalpy 0.295014 Eh
Thermal correction to Gibbs Free Energy 0.240958 Eh
Sum of electronic and zero-point Energies -559.497758 Eh
Sum of electronic and thermal Energies -559.484077 Eh
Sum of electronic and thermal Enthalpies -559.483133 Eh
Sum of electronic and thermal Free Energies -559.537190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7392 -2.6478 -1.6256 3.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2677 -82.5973 -78.4399 -0.3863 -4.6600 -2.0621

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