GENERAL INFO

Title: 000068689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 1
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: -562.202171527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 -1.2095 3.4876 3.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9925 -74.2639 -92.6526 0.7577 -0.6918 -3.2325

JOB |

Energies

Energy Value Units
SCF Done: -562.202212193 Eh
Zero-point correction 0.323218 Eh
Thermal correction to Energy 0.340470 Eh
Thermal correction to Enthalpy 0.341414 Eh
Thermal correction to Gibbs Free Energy 0.276813 Eh
Sum of electronic and zero-point Energies -561.878994 Eh
Sum of electronic and thermal Energies -561.861742 Eh
Sum of electronic and thermal Enthalpies -561.860798 Eh
Sum of electronic and thermal Free Energies -561.925399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2956 -1.4021 -3.4023 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0122 -73.8203 -93.2975 0.6971 -0.3303 2.1447

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