GENERAL INFO

Title: 000132235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74824
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: -809.214054280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3448 -2.2107 4.7300 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9915 -112.7608 -116.3108 5.8281 3.8508 3.1648

JOB |

Energies

Energy Value Units
SCF Done: -809.213927382 Eh
Zero-point correction 0.402911 Eh
Thermal correction to Energy 0.426126 Eh
Thermal correction to Enthalpy 0.427070 Eh
Thermal correction to Gibbs Free Energy 0.348251 Eh
Sum of electronic and zero-point Energies -808.811017 Eh
Sum of electronic and thermal Energies -808.787801 Eh
Sum of electronic and thermal Enthalpies -808.786857 Eh
Sum of electronic and thermal Free Energies -808.865677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6495 0.6428 5.0323 5.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4212 -111.0940 -118.6092 6.7873 -2.8410 -1.7113

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