GENERAL INFO

Title: 000262209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168613
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: -559.714601813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0736 -1.6240 0.4138 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8088 -77.0951 -78.5561 5.6631 -0.0521 -4.1898

JOB |

Energies

Energy Value Units
SCF Done: -559.714619720 Eh
Zero-point correction 0.280527 Eh
Thermal correction to Energy 0.294036 Eh
Thermal correction to Enthalpy 0.294980 Eh
Thermal correction to Gibbs Free Energy 0.240445 Eh
Sum of electronic and zero-point Energies -559.434093 Eh
Sum of electronic and thermal Energies -559.420584 Eh
Sum of electronic and thermal Enthalpies -559.419640 Eh
Sum of electronic and thermal Free Energies -559.474175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1981 1.5565 0.3200 1.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7607 -77.8012 -79.0450 5.4500 0.0391 4.0140

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