GENERAL INFO

Title: 000133303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 6
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: -1145.45478335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5727 -1.3455 0.8874 3.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5016 -116.2032 -131.9421 -14.3320 7.6155 3.5745

JOB |

Energies

Energy Value Units
SCF Done: -1145.45475437 Eh
Zero-point correction 0.300509 Eh
Thermal correction to Energy 0.323115 Eh
Thermal correction to Enthalpy 0.324059 Eh
Thermal correction to Gibbs Free Energy 0.243380 Eh
Sum of electronic and zero-point Energies -1145.154245 Eh
Sum of electronic and thermal Energies -1145.131640 Eh
Sum of electronic and thermal Enthalpies -1145.130695 Eh
Sum of electronic and thermal Free Energies -1145.211374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3458 -1.9000 0.3181 3.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5475 -123.7914 -128.4464 -18.0249 1.5822 6.1147

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