GENERAL INFO

Title: 000077358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1068.14442527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 5.3030 -0.0064 5.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3276 -123.3439 -127.2833 0.0237 19.9046 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1068.14443392 Eh
Zero-point correction 0.269294 Eh
Thermal correction to Energy 0.289088 Eh
Thermal correction to Enthalpy 0.290032 Eh
Thermal correction to Gibbs Free Energy 0.217320 Eh
Sum of electronic and zero-point Energies -1067.875140 Eh
Sum of electronic and thermal Energies -1067.855346 Eh
Sum of electronic and thermal Enthalpies -1067.854402 Eh
Sum of electronic and thermal Free Energies -1067.927114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 5.3030 -0.0023 5.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4871 -124.2093 -126.1242 0.0120 19.3073 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License