GENERAL INFO

Title: 000179474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -916.816916354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1798 2.1940 -2.6944 4.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9879 -113.4856 -108.8207 -9.5767 1.1269 2.6433

JOB |

Energies

Energy Value Units
SCF Done: -916.816896339 Eh
Zero-point correction 0.252097 Eh
Thermal correction to Energy 0.270399 Eh
Thermal correction to Enthalpy 0.271343 Eh
Thermal correction to Gibbs Free Energy 0.205475 Eh
Sum of electronic and zero-point Energies -916.564800 Eh
Sum of electronic and thermal Energies -916.546498 Eh
Sum of electronic and thermal Enthalpies -916.545553 Eh
Sum of electronic and thermal Free Energies -916.611421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3396 -2.0928 2.6407 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7870 -112.1079 -109.1980 11.5566 -1.4791 2.6624

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