GENERAL INFO

Title: 000115409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 6
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: -1166.27600812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7834 1.4232 0.8595 2.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8017 -135.9324 -141.6610 3.0686 -1.4739 -0.9330

JOB |

Energies

Energy Value Units
SCF Done: -1166.27587613 Eh
Zero-point correction 0.373495 Eh
Thermal correction to Energy 0.399584 Eh
Thermal correction to Enthalpy 0.400528 Eh
Thermal correction to Gibbs Free Energy 0.311743 Eh
Sum of electronic and zero-point Energies -1165.902381 Eh
Sum of electronic and thermal Energies -1165.876292 Eh
Sum of electronic and thermal Enthalpies -1165.875348 Eh
Sum of electronic and thermal Free Energies -1165.964133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0220 -0.3295 1.3226 2.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2993 -131.3091 -141.5911 9.3757 1.1358 -0.4961

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