GENERAL INFO

Title: 000055838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 O 1
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: -756.032721030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3201 -0.0412 -2.9994 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9682 -111.4634 -120.1713 -1.9817 5.7831 1.9322

JOB |

Energies

Energy Value Units
SCF Done: -756.032707104 Eh
Zero-point correction 0.422330 Eh
Thermal correction to Energy 0.441922 Eh
Thermal correction to Enthalpy 0.442866 Eh
Thermal correction to Gibbs Free Energy 0.373627 Eh
Sum of electronic and zero-point Energies -755.610377 Eh
Sum of electronic and thermal Energies -755.590785 Eh
Sum of electronic and thermal Enthalpies -755.589841 Eh
Sum of electronic and thermal Free Energies -755.659080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2977 -0.3628 -2.9803 3.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8520 -111.1675 -120.7697 -1.3193 5.8281 0.9813

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