GENERAL INFO

Title: 000072004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 7
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: -1242.54388646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5991 1.8920 -0.7207 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9774 -145.1568 -146.1070 12.6997 -29.3758 7.0317

JOB |

Energies

Energy Value Units
SCF Done: -1242.54375678 Eh
Zero-point correction 0.406331 Eh
Thermal correction to Energy 0.431855 Eh
Thermal correction to Enthalpy 0.432799 Eh
Thermal correction to Gibbs Free Energy 0.348391 Eh
Sum of electronic and zero-point Energies -1242.137426 Eh
Sum of electronic and thermal Energies -1242.111902 Eh
Sum of electronic and thermal Enthalpies -1242.110958 Eh
Sum of electronic and thermal Free Energies -1242.195365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5341 -1.3654 1.6030 3.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0972 -138.6821 -152.4302 2.7310 31.5769 4.0184

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