GENERAL INFO

Title: 000200920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119846
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: -562.205421502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 -0.1132 -3.7370 3.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6887 -77.5471 -90.7579 -2.7995 -1.0443 2.4875

JOB |

Energies

Energy Value Units
SCF Done: -562.205438792 Eh
Zero-point correction 0.322734 Eh
Thermal correction to Energy 0.339262 Eh
Thermal correction to Enthalpy 0.340206 Eh
Thermal correction to Gibbs Free Energy 0.277896 Eh
Sum of electronic and zero-point Energies -561.882705 Eh
Sum of electronic and thermal Energies -561.866177 Eh
Sum of electronic and thermal Enthalpies -561.865233 Eh
Sum of electronic and thermal Free Energies -561.927543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0340 0.1287 -3.7393 3.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0902 -76.2000 -91.0073 -0.1942 0.1213 -2.7812

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