GENERAL INFO

Title: 000021499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -563.348683991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9094 -0.2238 0.2688 0.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4246 -82.1671 -82.8986 2.6065 -4.8770 0.1761

JOB |

Energies

Energy Value Units
SCF Done: -563.348687911 Eh
Zero-point correction 0.345829 Eh
Thermal correction to Energy 0.363832 Eh
Thermal correction to Enthalpy 0.364776 Eh
Thermal correction to Gibbs Free Energy 0.297852 Eh
Sum of electronic and zero-point Energies -563.002859 Eh
Sum of electronic and thermal Energies -562.984856 Eh
Sum of electronic and thermal Enthalpies -562.983912 Eh
Sum of electronic and thermal Free Energies -563.050836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9114 -0.2227 0.2629 0.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3747 -82.1712 -82.9601 2.6433 -4.9435 0.1992

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