GENERAL INFO

Title: 000083180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -405.201674244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3737 0.6266 -3.5787 3.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4548 -54.5700 -57.2650 -0.7144 5.8383 5.6490

JOB |

Energies

Energy Value Units
SCF Done: -405.201703150 Eh
Zero-point correction 0.211430 Eh
Thermal correction to Energy 0.223076 Eh
Thermal correction to Enthalpy 0.224020 Eh
Thermal correction to Gibbs Free Energy 0.173590 Eh
Sum of electronic and zero-point Energies -404.990273 Eh
Sum of electronic and thermal Energies -404.978627 Eh
Sum of electronic and thermal Enthalpies -404.977683 Eh
Sum of electronic and thermal Free Energies -405.028113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3355 0.3900 -3.6265 3.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5195 -53.6353 -58.5108 -0.6901 5.7630 5.8113

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