GENERAL INFO

Title: 000154351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -771.396575417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6057 2.8835 -1.6401 8.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0215 -86.3051 -91.0931 -6.4983 -4.1837 7.0720

JOB |

Energies

Energy Value Units
SCF Done: -771.396526514 Eh
Zero-point correction 0.412021 Eh
Thermal correction to Energy 0.433067 Eh
Thermal correction to Enthalpy 0.434011 Eh
Thermal correction to Gibbs Free Energy 0.364781 Eh
Sum of electronic and zero-point Energies -770.984505 Eh
Sum of electronic and thermal Energies -770.963460 Eh
Sum of electronic and thermal Enthalpies -770.962515 Eh
Sum of electronic and thermal Free Energies -771.031745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4223 -2.9823 -2.0142 8.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2622 -85.7470 -91.5801 -6.7843 3.7068 -6.7386

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