GENERAL INFO

Title: 000166804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.181731301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0002 -0.0013 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3633 -119.9911 -111.1641 46.3358 0.2218 -0.0580

JOB |

Energies

Energy Value Units
SCF Done: -809.181734061 Eh
Zero-point correction 0.404274 Eh
Thermal correction to Energy 0.427180 Eh
Thermal correction to Enthalpy 0.428124 Eh
Thermal correction to Gibbs Free Energy 0.347888 Eh
Sum of electronic and zero-point Energies -808.777460 Eh
Sum of electronic and thermal Energies -808.754554 Eh
Sum of electronic and thermal Enthalpies -808.753610 Eh
Sum of electronic and thermal Free Energies -808.833846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0002 0.0013 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1346 -121.2205 -111.1638 -45.7106 0.0839 0.0055

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