GENERAL INFO

Title: 000111808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 O 3
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: -711.617141296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5431 1.9262 -2.2784 8.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8849 -67.6933 -85.5140 6.1803 -3.2818 2.9223

JOB |

Energies

Energy Value Units
SCF Done: -711.617119999 Eh
Zero-point correction 0.322343 Eh
Thermal correction to Energy 0.340605 Eh
Thermal correction to Enthalpy 0.341549 Eh
Thermal correction to Gibbs Free Energy 0.276037 Eh
Sum of electronic and zero-point Energies -711.294777 Eh
Sum of electronic and thermal Energies -711.276515 Eh
Sum of electronic and thermal Enthalpies -711.275571 Eh
Sum of electronic and thermal Free Energies -711.341083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0500 1.4302 -1.9691 7.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6768 -67.0534 -86.4849 5.6905 -1.4668 0.2514

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