GENERAL INFO

Title: 000273439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O5
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: -1033.41168873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2205 -0.7767 2.6770 4.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4350 -131.4070 -119.7857 15.6696 -6.7352 -13.0572

JOB |

Energies

Energy Value Units
SCF Done: -1033.41176643 Eh
Zero-point correction 0.313599 Eh
Thermal correction to Energy 0.334241 Eh
Thermal correction to Enthalpy 0.335185 Eh
Thermal correction to Gibbs Free Energy 0.263464 Eh
Sum of electronic and zero-point Energies -1033.098167 Eh
Sum of electronic and thermal Energies -1033.077525 Eh
Sum of electronic and thermal Enthalpies -1033.076581 Eh
Sum of electronic and thermal Free Energies -1033.148302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6229 -0.5318 3.3132 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9813 -140.0163 -118.4441 11.6029 -10.5257 -5.4790

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