GENERAL INFO

Title: 000294435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O5
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: -1073.84026678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6710 2.0818 0.5834 2.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1987 -134.1202 -141.2676 -5.2047 -18.1076 -10.1719

JOB |

Energies

Energy Value Units
SCF Done: -1073.84018410 Eh
Zero-point correction 0.357879 Eh
Thermal correction to Energy 0.383642 Eh
Thermal correction to Enthalpy 0.384586 Eh
Thermal correction to Gibbs Free Energy 0.299731 Eh
Sum of electronic and zero-point Energies -1073.482305 Eh
Sum of electronic and thermal Energies -1073.456542 Eh
Sum of electronic and thermal Enthalpies -1073.455598 Eh
Sum of electronic and thermal Free Energies -1073.540453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9480 2.0536 0.0829 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8762 -140.1791 -140.3235 -5.3920 -13.3942 -13.2545

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