GENERAL INFO

Title: 000034074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.448056059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5212 1.0009 1.3309 13.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7968 -73.2514 -85.5159 3.3586 0.2849 4.2773

JOB |

Energies

Energy Value Units
SCF Done: -637.448019787 Eh
Zero-point correction 0.327878 Eh
Thermal correction to Energy 0.344737 Eh
Thermal correction to Enthalpy 0.345681 Eh
Thermal correction to Gibbs Free Energy 0.281322 Eh
Sum of electronic and zero-point Energies -637.120141 Eh
Sum of electronic and thermal Energies -637.103283 Eh
Sum of electronic and thermal Enthalpies -637.102339 Eh
Sum of electronic and thermal Free Energies -637.166698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5088 0.9736 1.0790 12.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8922 -71.6870 -86.6070 5.0291 0.7192 1.0126

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