GENERAL INFO

Title: 000038108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25104
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: -678.767721398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6604 -1.9885 0.5503 4.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4217 -95.5633 -100.6845 -11.2770 2.0332 1.5396

JOB |

Energies

Energy Value Units
SCF Done: -678.767678770 Eh
Zero-point correction 0.387467 Eh
Thermal correction to Energy 0.406625 Eh
Thermal correction to Enthalpy 0.407569 Eh
Thermal correction to Gibbs Free Energy 0.337480 Eh
Sum of electronic and zero-point Energies -678.380212 Eh
Sum of electronic and thermal Energies -678.361053 Eh
Sum of electronic and thermal Enthalpies -678.360109 Eh
Sum of electronic and thermal Free Energies -678.430199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6624 1.7989 1.0030 4.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3342 -95.2630 -101.0438 -10.8064 -4.6737 -0.1030

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