GENERAL INFO

Title: 000289911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -560.924594170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1705 0.8273 -1.1705 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7541 -81.5102 -81.9916 -4.0713 0.4924 0.1718

JOB |

Energies

Energy Value Units
SCF Done: -560.924567892 Eh
Zero-point correction 0.303655 Eh
Thermal correction to Energy 0.317390 Eh
Thermal correction to Enthalpy 0.318334 Eh
Thermal correction to Gibbs Free Energy 0.264807 Eh
Sum of electronic and zero-point Energies -560.620913 Eh
Sum of electronic and thermal Energies -560.607178 Eh
Sum of electronic and thermal Enthalpies -560.606233 Eh
Sum of electronic and thermal Free Energies -560.659761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1607 0.9080 1.1188 1.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4613 -81.7882 -81.9973 4.0114 0.3227 -0.1940

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