GENERAL INFO

Title: 000251611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O5
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: -1071.45642218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1241 -2.0433 -0.2355 2.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9033 -125.5205 -130.4237 -2.5233 -4.0291 0.6229

JOB |

Energies

Energy Value Units
SCF Done: -1071.45637858 Eh
Zero-point correction 0.320564 Eh
Thermal correction to Energy 0.341153 Eh
Thermal correction to Enthalpy 0.342097 Eh
Thermal correction to Gibbs Free Energy 0.268476 Eh
Sum of electronic and zero-point Energies -1071.135815 Eh
Sum of electronic and thermal Energies -1071.115226 Eh
Sum of electronic and thermal Enthalpies -1071.114282 Eh
Sum of electronic and thermal Free Energies -1071.187902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4336 -1.8234 0.3393 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6938 -125.8255 -131.4071 2.4839 -3.4702 -0.1819

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