GENERAL INFO

Title: 000253087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158575
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: -1071.43147594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8217 3.9657 -1.2333 6.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3141 -139.8650 -137.1377 -13.8291 2.7715 2.0874

JOB |

Energies

Energy Value Units
SCF Done: -1071.43147961 Eh
Zero-point correction 0.317282 Eh
Thermal correction to Energy 0.339608 Eh
Thermal correction to Enthalpy 0.340552 Eh
Thermal correction to Gibbs Free Energy 0.264160 Eh
Sum of electronic and zero-point Energies -1071.114198 Eh
Sum of electronic and thermal Energies -1071.091872 Eh
Sum of electronic and thermal Enthalpies -1071.090927 Eh
Sum of electronic and thermal Free Energies -1071.167320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2391 -3.6043 0.2473 6.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5536 -137.5178 -135.6404 18.3014 4.8541 2.1523

Report data Creative Commons License
This HTML file Creative Commons License