GENERAL INFO

Title: 000160490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1071.46670573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7853 -3.3942 -1.7637 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9362 -153.7305 -127.7464 -5.0260 8.0406 2.7382

JOB |

Energies

Energy Value Units
SCF Done: -1071.46668635 Eh
Zero-point correction 0.318413 Eh
Thermal correction to Energy 0.340856 Eh
Thermal correction to Enthalpy 0.341800 Eh
Thermal correction to Gibbs Free Energy 0.264411 Eh
Sum of electronic and zero-point Energies -1071.148273 Eh
Sum of electronic and thermal Energies -1071.125830 Eh
Sum of electronic and thermal Enthalpies -1071.124886 Eh
Sum of electronic and thermal Free Energies -1071.202275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 3.6563 -1.1384 4.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0131 -152.0010 -129.5798 -3.6054 -8.8349 -6.9733

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