GENERAL INFO

Title: 000118135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 2
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: -715.789156825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7197 -10.1670 2.2603 10.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8357 -113.3139 -102.0766 30.5495 -10.7371 1.4988

JOB |

Energies

Energy Value Units
SCF Done: -715.789094282 Eh
Zero-point correction 0.383321 Eh
Thermal correction to Energy 0.402920 Eh
Thermal correction to Enthalpy 0.403864 Eh
Thermal correction to Gibbs Free Energy 0.334401 Eh
Sum of electronic and zero-point Energies -715.405773 Eh
Sum of electronic and thermal Energies -715.386174 Eh
Sum of electronic and thermal Enthalpies -715.385230 Eh
Sum of electronic and thermal Free Energies -715.454693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9818 -10.2574 -1.3323 10.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0038 -116.4577 -101.6042 -30.9515 -8.2573 0.0213

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