GENERAL INFO

Title: 000221558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
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: -563.343385338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1938 0.7802 -1.1910 1.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5803 -86.8001 -83.4712 1.4395 -2.1920 5.8337

JOB |

Energies

Energy Value Units
SCF Done: -563.343406102 Eh
Zero-point correction 0.345003 Eh
Thermal correction to Energy 0.362416 Eh
Thermal correction to Enthalpy 0.363360 Eh
Thermal correction to Gibbs Free Energy 0.299310 Eh
Sum of electronic and zero-point Energies -562.998403 Eh
Sum of electronic and thermal Energies -562.980990 Eh
Sum of electronic and thermal Enthalpies -562.980046 Eh
Sum of electronic and thermal Free Energies -563.044096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1862 0.7478 -1.2190 1.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5856 -86.7051 -83.4769 1.4541 -2.2422 5.7989

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