GENERAL INFO

Title: 000177233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -559.750876663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6141 0.4471 0.2319 0.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9841 -81.2783 -77.6635 -2.0603 -0.5085 -1.0492

JOB |

Energies

Energy Value Units
SCF Done: -559.750780834 Eh
Zero-point correction 0.280673 Eh
Thermal correction to Energy 0.293932 Eh
Thermal correction to Enthalpy 0.294877 Eh
Thermal correction to Gibbs Free Energy 0.241448 Eh
Sum of electronic and zero-point Energies -559.470108 Eh
Sum of electronic and thermal Energies -559.456848 Eh
Sum of electronic and thermal Enthalpies -559.455904 Eh
Sum of electronic and thermal Free Energies -559.509332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6156 -0.4043 -0.2992 0.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9100 -80.8720 -78.0563 1.9934 0.8215 -1.5288

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