GENERAL INFO

Title: 000072348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 1 O 3
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: -907.563628899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 0.8034 -4.2837 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7816 -124.2214 -125.4117 3.4062 -29.5794 -1.9782

JOB |

Energies

Energy Value Units
SCF Done: -907.563625107 Eh
Zero-point correction 0.448708 Eh
Thermal correction to Energy 0.473511 Eh
Thermal correction to Enthalpy 0.474455 Eh
Thermal correction to Gibbs Free Energy 0.388281 Eh
Sum of electronic and zero-point Energies -907.114917 Eh
Sum of electronic and thermal Energies -907.090115 Eh
Sum of electronic and thermal Enthalpies -907.089170 Eh
Sum of electronic and thermal Free Energies -907.175344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7217 4.2856 0.8653 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0074 -125.9499 -125.4023 -29.7413 -7.8462 -1.3262

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