GENERAL INFO

Title: 000091881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -678.741316426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7855 1.8685 -3.0373 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1510 -102.8691 -103.5717 -0.7983 5.0577 3.0652

JOB |

Energies

Energy Value Units
SCF Done: -678.741302148 Eh
Zero-point correction 0.388138 Eh
Thermal correction to Energy 0.406572 Eh
Thermal correction to Enthalpy 0.407516 Eh
Thermal correction to Gibbs Free Energy 0.343094 Eh
Sum of electronic and zero-point Energies -678.353164 Eh
Sum of electronic and thermal Energies -678.334730 Eh
Sum of electronic and thermal Enthalpies -678.333786 Eh
Sum of electronic and thermal Free Energies -678.398208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8934 1.7008 -3.1056 3.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1150 -102.5194 -103.6694 -0.1879 5.0133 3.2255

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