GENERAL INFO

Title: 000155470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96033
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: -1071.42420451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9892 5.7921 -2.7274 6.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1150 -135.6925 -135.0166 6.8746 -6.9417 1.7218

JOB |

Energies

Energy Value Units
SCF Done: -1071.42422500 Eh
Zero-point correction 0.316916 Eh
Thermal correction to Energy 0.339602 Eh
Thermal correction to Enthalpy 0.340546 Eh
Thermal correction to Gibbs Free Energy 0.263021 Eh
Sum of electronic and zero-point Energies -1071.107309 Eh
Sum of electronic and thermal Energies -1071.084623 Eh
Sum of electronic and thermal Enthalpies -1071.083679 Eh
Sum of electronic and thermal Free Energies -1071.161204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3934 -6.2120 1.1975 6.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5132 -134.6388 -134.9855 -9.2615 3.1502 2.1889

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