GENERAL INFO

Title: 000084259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54983
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: -641.851663497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7955 -0.7298 -0.4493 1.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5798 -97.3227 -94.7921 -6.5038 -8.0015 3.1824

JOB |

Energies

Energy Value Units
SCF Done: -641.851651099 Eh
Zero-point correction 0.401897 Eh
Thermal correction to Energy 0.422596 Eh
Thermal correction to Enthalpy 0.423540 Eh
Thermal correction to Gibbs Free Energy 0.349208 Eh
Sum of electronic and zero-point Energies -641.449754 Eh
Sum of electronic and thermal Energies -641.429055 Eh
Sum of electronic and thermal Enthalpies -641.428111 Eh
Sum of electronic and thermal Free Energies -641.502443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 -0.7357 0.4328 1.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6091 -97.1854 -94.8967 6.6211 -7.8250 -3.2490

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