GENERAL INFO

Title: 000181637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1033.38670730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6388 -0.7464 1.0276 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2824 -107.4548 -128.1985 -18.3244 -2.6821 -1.4672

JOB |

Energies

Energy Value Units
SCF Done: -1033.38668426 Eh
Zero-point correction 0.314225 Eh
Thermal correction to Energy 0.335530 Eh
Thermal correction to Enthalpy 0.336474 Eh
Thermal correction to Gibbs Free Energy 0.264930 Eh
Sum of electronic and zero-point Energies -1033.072460 Eh
Sum of electronic and thermal Energies -1033.051154 Eh
Sum of electronic and thermal Enthalpies -1033.050210 Eh
Sum of electronic and thermal Free Energies -1033.121754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6848 -0.5982 -1.0050 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1074 -105.0977 -128.4016 16.8643 -3.1630 0.6023

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