GENERAL INFO

Title: 000059610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -995.369036293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8012 -0.9402 -0.1158 2.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7828 -135.7436 -123.4170 25.4509 -2.0737 1.5606

JOB |

Energies

Energy Value Units
SCF Done: -995.369032414 Eh
Zero-point correction 0.307147 Eh
Thermal correction to Energy 0.328721 Eh
Thermal correction to Enthalpy 0.329665 Eh
Thermal correction to Gibbs Free Energy 0.253597 Eh
Sum of electronic and zero-point Energies -995.061886 Eh
Sum of electronic and thermal Energies -995.040311 Eh
Sum of electronic and thermal Enthalpies -995.039367 Eh
Sum of electronic and thermal Free Energies -995.115435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7973 -0.9433 0.1718 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1683 -135.9049 -123.2613 -25.5528 -2.9138 -1.1590

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