GENERAL INFO

Title: 000247389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150034
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: -563.340961842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0963 1.3231 1.9279 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2553 -89.9176 -88.3633 0.2329 -5.5021 -5.2346

JOB |

Energies

Energy Value Units
SCF Done: -563.340982712 Eh
Zero-point correction 0.344058 Eh
Thermal correction to Energy 0.362124 Eh
Thermal correction to Enthalpy 0.363068 Eh
Thermal correction to Gibbs Free Energy 0.297503 Eh
Sum of electronic and zero-point Energies -562.996925 Eh
Sum of electronic and thermal Energies -562.978859 Eh
Sum of electronic and thermal Enthalpies -562.977915 Eh
Sum of electronic and thermal Free Energies -563.043480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 2.2499 -0.4507 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5901 -92.8902 -84.1386 5.6829 -3.8625 -1.1878

Report data Creative Commons License
This HTML file Creative Commons License