GENERAL INFO

Title: 000280049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O2
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: -809.215024680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9928 3.3996 1.4657 4.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1803 -107.0218 -112.2207 -12.7442 4.6283 11.0375

JOB |

Energies

Energy Value Units
SCF Done: -809.214930290 Eh
Zero-point correction 0.406897 Eh
Thermal correction to Energy 0.429489 Eh
Thermal correction to Enthalpy 0.430433 Eh
Thermal correction to Gibbs Free Energy 0.350902 Eh
Sum of electronic and zero-point Energies -808.808033 Eh
Sum of electronic and thermal Energies -808.785441 Eh
Sum of electronic and thermal Enthalpies -808.784497 Eh
Sum of electronic and thermal Free Energies -808.864028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7321 -2.4768 -1.6109 4.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6389 -102.3444 -111.2305 6.6277 -6.7739 9.9675

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