GENERAL INFO

Title: 000026568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -677.531903349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1832 1.3088 -0.5090 1.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7660 -101.3664 -99.2717 -10.6642 0.3871 -2.0209

JOB |

Energies

Energy Value Units
SCF Done: -677.531871827 Eh
Zero-point correction 0.369823 Eh
Thermal correction to Energy 0.385476 Eh
Thermal correction to Enthalpy 0.386420 Eh
Thermal correction to Gibbs Free Energy 0.325672 Eh
Sum of electronic and zero-point Energies -677.162049 Eh
Sum of electronic and thermal Energies -677.146396 Eh
Sum of electronic and thermal Enthalpies -677.145452 Eh
Sum of electronic and thermal Free Energies -677.206200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 -1.3406 0.4276 1.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3776 -101.4407 -99.5394 10.3656 0.3029 -2.1036

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