GENERAL INFO

Title: 000091871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -639.505480566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4043 0.5662 3.5834 3.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5083 -93.7782 -101.1393 -1.6064 -3.3522 -1.0952

JOB |

Energies

Energy Value Units
SCF Done: -639.505579658 Eh
Zero-point correction 0.358368 Eh
Thermal correction to Energy 0.376271 Eh
Thermal correction to Enthalpy 0.377216 Eh
Thermal correction to Gibbs Free Energy 0.312842 Eh
Sum of electronic and zero-point Energies -639.147211 Eh
Sum of electronic and thermal Energies -639.129308 Eh
Sum of electronic and thermal Enthalpies -639.128364 Eh
Sum of electronic and thermal Free Energies -639.192738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3781 -0.1478 -3.6282 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5820 -93.6149 -101.6772 1.2199 3.4991 -0.1865

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