GENERAL INFO

Title: 000091876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58818
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: -678.748422524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4797 0.0124 -3.1774 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3282 -96.8483 -104.0141 2.9456 -0.6887 5.3928

JOB |

Energies

Energy Value Units
SCF Done: -678.748400969 Eh
Zero-point correction 0.388023 Eh
Thermal correction to Energy 0.406818 Eh
Thermal correction to Enthalpy 0.407763 Eh
Thermal correction to Gibbs Free Energy 0.340459 Eh
Sum of electronic and zero-point Energies -678.360378 Eh
Sum of electronic and thermal Energies -678.341583 Eh
Sum of electronic and thermal Enthalpies -678.340638 Eh
Sum of electronic and thermal Free Energies -678.407942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2674 0.2535 3.2581 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6779 -98.5324 -104.7570 -3.6297 1.3184 -4.8377

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