GENERAL INFO

Title: 000109342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -641.844544954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6583 0.6085 0.5169 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2980 -95.3230 -95.3242 -1.3947 1.9787 3.5634

JOB |

Energies

Energy Value Units
SCF Done: -641.844593781 Eh
Zero-point correction 0.400627 Eh
Thermal correction to Energy 0.420039 Eh
Thermal correction to Enthalpy 0.420983 Eh
Thermal correction to Gibbs Free Energy 0.351184 Eh
Sum of electronic and zero-point Energies -641.443967 Eh
Sum of electronic and thermal Energies -641.424555 Eh
Sum of electronic and thermal Enthalpies -641.423611 Eh
Sum of electronic and thermal Free Energies -641.493410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6564 -0.4674 0.6548 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2726 -96.9533 -93.7077 -1.8546 -1.6588 -3.1740

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