GENERAL INFO

Title: 000051780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 1 O 4
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: -983.055428166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2696 1.6375 2.7930 13.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6138 -106.6840 -113.1778 11.2043 12.7721 15.6967

JOB |

Energies

Energy Value Units
SCF Done: -983.055324340 Eh
Zero-point correction 0.465816 Eh
Thermal correction to Energy 0.492419 Eh
Thermal correction to Enthalpy 0.493364 Eh
Thermal correction to Gibbs Free Energy 0.404926 Eh
Sum of electronic and zero-point Energies -982.589508 Eh
Sum of electronic and thermal Energies -982.562905 Eh
Sum of electronic and thermal Enthalpies -982.561961 Eh
Sum of electronic and thermal Free Energies -982.650398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1841 8.4516 -1.0549 13.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3913 -75.8103 -125.4244 -26.6975 2.5376 2.4562

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