GENERAL INFO

Title: 000071520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.812036462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4949 -2.1813 1.6419 9.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
67.5277 -84.9142 -95.8356 -13.8354 5.9209 -1.4018

JOB |

Energies

Energy Value Units
SCF Done: -809.811819229 Eh
Zero-point correction 0.435037 Eh
Thermal correction to Energy 0.455545 Eh
Thermal correction to Enthalpy 0.456489 Eh
Thermal correction to Gibbs Free Energy 0.386829 Eh
Sum of electronic and zero-point Energies -809.376783 Eh
Sum of electronic and thermal Energies -809.356274 Eh
Sum of electronic and thermal Enthalpies -809.355330 Eh
Sum of electronic and thermal Free Energies -809.424990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8215 -1.2149 2.2685 9.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
67.7600 -87.2125 -95.1453 -4.1098 6.0154 -2.4320

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