GENERAL INFO

Title: 000186815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 8
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: -1261.16392647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3601 -1.5499 -1.4855 2.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1636 -148.8677 -157.8504 -9.2472 -15.2759 4.7017

JOB |

Energies

Energy Value Units
SCF Done: -1261.16401680 Eh
Zero-point correction 0.369665 Eh
Thermal correction to Energy 0.394455 Eh
Thermal correction to Enthalpy 0.395399 Eh
Thermal correction to Gibbs Free Energy 0.316942 Eh
Sum of electronic and zero-point Energies -1260.794352 Eh
Sum of electronic and thermal Energies -1260.769562 Eh
Sum of electronic and thermal Enthalpies -1260.768618 Eh
Sum of electronic and thermal Free Energies -1260.847075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4197 -1.4746 -1.5463 2.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2175 -148.6466 -156.6224 -8.5835 -16.0512 5.7702

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