GENERAL INFO

Title: 000156169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 5
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: -1092.25987260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3170 -2.0482 -1.6543 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4157 -139.1773 -138.4604 -3.9536 6.9405 2.5720

JOB |

Energies

Energy Value Units
SCF Done: -1092.25987641 Eh
Zero-point correction 0.399186 Eh
Thermal correction to Energy 0.422209 Eh
Thermal correction to Enthalpy 0.423154 Eh
Thermal correction to Gibbs Free Energy 0.347324 Eh
Sum of electronic and zero-point Energies -1091.860691 Eh
Sum of electronic and thermal Energies -1091.837667 Eh
Sum of electronic and thermal Enthalpies -1091.836723 Eh
Sum of electronic and thermal Free Energies -1091.912553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4926 -1.7903 -1.5871 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1566 -138.6208 -138.7527 -3.9788 7.1955 2.0869

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