GENERAL INFO

Title: 000140094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -753.766967133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4936 0.3831 0.3126 2.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7949 -104.3927 -103.8278 7.9858 -0.0080 0.6561

JOB |

Energies

Energy Value Units
SCF Done: -753.767005194 Eh
Zero-point correction 0.383624 Eh
Thermal correction to Energy 0.406490 Eh
Thermal correction to Enthalpy 0.407434 Eh
Thermal correction to Gibbs Free Energy 0.329420 Eh
Sum of electronic and zero-point Energies -753.383382 Eh
Sum of electronic and thermal Energies -753.360515 Eh
Sum of electronic and thermal Enthalpies -753.359571 Eh
Sum of electronic and thermal Free Energies -753.437585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4668 0.4574 -0.4093 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6636 -105.0300 -103.7319 -8.4369 0.3963 -0.3752

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