GENERAL INFO

Title: 000032555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19491
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: -559.796689588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7450 -3.0212 -1.2766 4.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1960 -79.3110 -80.5448 -10.7980 -5.8376 -0.1226

JOB |

Energies

Energy Value Units
SCF Done: -559.796570447 Eh
Zero-point correction 0.281447 Eh
Thermal correction to Energy 0.294892 Eh
Thermal correction to Enthalpy 0.295836 Eh
Thermal correction to Gibbs Free Energy 0.242448 Eh
Sum of electronic and zero-point Energies -559.515124 Eh
Sum of electronic and thermal Energies -559.501679 Eh
Sum of electronic and thermal Enthalpies -559.500734 Eh
Sum of electronic and thermal Free Energies -559.554123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7288 3.2086 -0.7448 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3735 -79.6640 -80.0127 -11.6740 3.9014 -0.3471

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