GENERAL INFO

Title: 000040722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27863
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: -559.696424542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1627 -1.2483 0.7564 2.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7091 -75.6856 -82.3194 -5.8143 7.5026 1.9932

JOB |

Energies

Energy Value Units
SCF Done: -559.696319378 Eh
Zero-point correction 0.280152 Eh
Thermal correction to Energy 0.294814 Eh
Thermal correction to Enthalpy 0.295758 Eh
Thermal correction to Gibbs Free Energy 0.235059 Eh
Sum of electronic and zero-point Energies -559.416168 Eh
Sum of electronic and thermal Energies -559.401506 Eh
Sum of electronic and thermal Enthalpies -559.400562 Eh
Sum of electronic and thermal Free Energies -559.461261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2169 1.0835 -0.8502 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7227 -75.2950 -81.6347 4.3614 -8.0305 0.2557

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