GENERAL INFO

Title: 000156986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1032.18084144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2364 2.3674 2.6329 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6788 -119.4477 -126.0934 -1.0186 -14.8341 -1.8054

JOB |

Energies

Energy Value Units
SCF Done: -1032.18085516 Eh
Zero-point correction 0.294201 Eh
Thermal correction to Energy 0.312564 Eh
Thermal correction to Enthalpy 0.313509 Eh
Thermal correction to Gibbs Free Energy 0.247449 Eh
Sum of electronic and zero-point Energies -1031.886654 Eh
Sum of electronic and thermal Energies -1031.868291 Eh
Sum of electronic and thermal Enthalpies -1031.867347 Eh
Sum of electronic and thermal Free Energies -1031.933406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 2.1577 -2.7972 4.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8418 -119.3737 -126.3422 0.1291 -14.9538 1.3504

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