GENERAL INFO

Title: 000037433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 2
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: -791.941989149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6140 3.3951 -2.2765 6.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5999 -121.3406 -110.7056 -17.3406 5.7842 4.3537

JOB |

Energies

Energy Value Units
SCF Done: -791.942025061 Eh
Zero-point correction 0.399520 Eh
Thermal correction to Energy 0.418760 Eh
Thermal correction to Enthalpy 0.419704 Eh
Thermal correction to Gibbs Free Energy 0.350954 Eh
Sum of electronic and zero-point Energies -791.542505 Eh
Sum of electronic and thermal Energies -791.523265 Eh
Sum of electronic and thermal Enthalpies -791.522321 Eh
Sum of electronic and thermal Free Energies -791.591071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2132 2.1338 -2.2507 6.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9620 -114.2747 -110.8055 -13.9690 6.4861 2.9774

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