GENERAL INFO

Title: 000194403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1260.04420042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9639 3.6890 2.4713 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2327 -152.2990 -142.0277 -6.1000 6.1847 1.6785

JOB |

Energies

Energy Value Units
SCF Done: -1260.04418510 Eh
Zero-point correction 0.347309 Eh
Thermal correction to Energy 0.371533 Eh
Thermal correction to Enthalpy 0.372477 Eh
Thermal correction to Gibbs Free Energy 0.294080 Eh
Sum of electronic and zero-point Energies -1259.696876 Eh
Sum of electronic and thermal Energies -1259.672652 Eh
Sum of electronic and thermal Enthalpies -1259.671708 Eh
Sum of electronic and thermal Free Energies -1259.750105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4881 -3.3582 2.2492 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3636 -150.6058 -142.5466 -7.6090 -6.1986 -1.7572

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