GENERAL INFO

Title: 000044512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -560.123376868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3679 0.4530 -0.5320 15.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
2.5586 -69.0649 -74.3191 1.1631 -2.2226 -0.6843

JOB |

Energies

Energy Value Units
SCF Done: -560.123357881 Eh
Zero-point correction 0.294180 Eh
Thermal correction to Energy 0.308956 Eh
Thermal correction to Enthalpy 0.309900 Eh
Thermal correction to Gibbs Free Energy 0.250918 Eh
Sum of electronic and zero-point Energies -559.829178 Eh
Sum of electronic and thermal Energies -559.814402 Eh
Sum of electronic and thermal Enthalpies -559.813458 Eh
Sum of electronic and thermal Free Energies -559.872440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1535 0.3121 -0.6843 14.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9087 -68.9903 -74.3759 2.0647 -1.5923 -0.5289

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