GENERAL INFO

Title: 000284206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO5
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: -1055.46880942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 -3.4401 0.8217 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1331 -122.6132 -134.4933 -4.2353 -9.5320 5.0944

JOB |

Energies

Energy Value Units
SCF Done: -1055.46887971 Eh
Zero-point correction 0.414103 Eh
Thermal correction to Energy 0.439183 Eh
Thermal correction to Enthalpy 0.440127 Eh
Thermal correction to Gibbs Free Energy 0.357491 Eh
Sum of electronic and zero-point Energies -1055.054777 Eh
Sum of electronic and thermal Energies -1055.029697 Eh
Sum of electronic and thermal Enthalpies -1055.028752 Eh
Sum of electronic and thermal Free Energies -1055.111389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 3.7387 0.6740 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0258 -128.1763 -126.1613 -1.3442 7.1094 10.8321

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