GENERAL INFO

Title: 000189670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1072.63424312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7995 -3.3916 -4.6964 6.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4387 -115.8180 -133.8254 5.0715 -14.0093 -3.4763

JOB |

Energies

Energy Value Units
SCF Done: -1072.63415434 Eh
Zero-point correction 0.340817 Eh
Thermal correction to Energy 0.363181 Eh
Thermal correction to Enthalpy 0.364126 Eh
Thermal correction to Gibbs Free Energy 0.288178 Eh
Sum of electronic and zero-point Energies -1072.293337 Eh
Sum of electronic and thermal Energies -1072.270973 Eh
Sum of electronic and thermal Enthalpies -1072.270029 Eh
Sum of electronic and thermal Free Energies -1072.345976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7398 -2.3894 5.3088 6.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9668 -115.2410 -133.6492 -7.4092 -12.8052 -0.2476

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