GENERAL INFO

Title: 000276985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174354
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: -563.348275970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1537 -1.4282 -0.4649 1.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6772 -96.6387 -82.7043 5.5479 4.9272 -0.2403

JOB |

Energies

Energy Value Units
SCF Done: -563.348229633 Eh
Zero-point correction 0.346127 Eh
Thermal correction to Energy 0.363780 Eh
Thermal correction to Enthalpy 0.364724 Eh
Thermal correction to Gibbs Free Energy 0.298114 Eh
Sum of electronic and zero-point Energies -563.002102 Eh
Sum of electronic and thermal Energies -562.984450 Eh
Sum of electronic and thermal Enthalpies -562.983506 Eh
Sum of electronic and thermal Free Energies -563.050116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3062 1.3397 -0.2953 1.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2231 -95.2440 -82.4358 6.8750 -4.2114 -1.6040

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