GENERAL INFO

Title: 000201026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119783
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: -639.504436308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0338 -2.3813 -2.7064 4.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9711 -97.7284 -97.2882 -2.5435 0.2726 -3.4744

JOB |

Energies

Energy Value Units
SCF Done: -639.504499673 Eh
Zero-point correction 0.360161 Eh
Thermal correction to Energy 0.377703 Eh
Thermal correction to Enthalpy 0.378647 Eh
Thermal correction to Gibbs Free Energy 0.313251 Eh
Sum of electronic and zero-point Energies -639.144339 Eh
Sum of electronic and thermal Energies -639.126797 Eh
Sum of electronic and thermal Enthalpies -639.125852 Eh
Sum of electronic and thermal Free Energies -639.191248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2098 2.2398 2.6891 4.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3005 -97.4291 -97.2955 3.2811 -0.1728 -3.6347

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