GENERAL INFO

Title: 000116290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -849.028662532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7004 3.4596 5.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
48.3768 -93.7829 -102.4140 -0.1494 0.1079 -3.8262

JOB |

Energies

Energy Value Units
SCF Done: -849.028587561 Eh
Zero-point correction 0.467067 Eh
Thermal correction to Energy 0.486957 Eh
Thermal correction to Enthalpy 0.487901 Eh
Thermal correction to Gibbs Free Energy 0.418873 Eh
Sum of electronic and zero-point Energies -848.561520 Eh
Sum of electronic and thermal Energies -848.541631 Eh
Sum of electronic and thermal Enthalpies -848.540687 Eh
Sum of electronic and thermal Free Energies -848.609715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -3.7777 3.0295 4.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
48.3788 -94.7574 -101.6707 0.0361 0.0162 4.6652

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