GENERAL INFO

Title: 000018159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -679.941724591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2199 -3.7957 0.3049 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5247 -107.0670 -101.2617 -20.4637 1.5828 0.4669

JOB |

Energies

Energy Value Units
SCF Done: -679.941717851 Eh
Zero-point correction 0.406577 Eh
Thermal correction to Energy 0.428285 Eh
Thermal correction to Enthalpy 0.429229 Eh
Thermal correction to Gibbs Free Energy 0.352199 Eh
Sum of electronic and zero-point Energies -679.535140 Eh
Sum of electronic and thermal Energies -679.513433 Eh
Sum of electronic and thermal Enthalpies -679.512489 Eh
Sum of electronic and thermal Free Energies -679.589519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2440 3.7997 0.0536 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0543 -107.6106 -101.2228 -20.6790 -0.2640 0.0125

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