GENERAL INFO

Title: 000263190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167844
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: -560.967448781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5693 0.9674 -0.9328 1.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5571 -80.8771 -84.9250 5.3867 -3.6474 4.0906

JOB |

Energies

Energy Value Units
SCF Done: -560.967364159 Eh
Zero-point correction 0.306819 Eh
Thermal correction to Energy 0.320122 Eh
Thermal correction to Enthalpy 0.321066 Eh
Thermal correction to Gibbs Free Energy 0.265601 Eh
Sum of electronic and zero-point Energies -560.660545 Eh
Sum of electronic and thermal Energies -560.647242 Eh
Sum of electronic and thermal Enthalpies -560.646298 Eh
Sum of electronic and thermal Free Energies -560.701763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7189 1.0963 0.6405 1.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1319 -85.6368 -78.4480 6.0178 4.3731 -1.5494

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