GENERAL INFO

Title: 000185871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -800.324210539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2383 1.8668 -0.3605 3.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5630 -78.6416 -98.3932 -11.2747 -3.0225 5.9891

JOB |

Energies

Energy Value Units
SCF Done: -800.324193264 Eh
Zero-point correction 0.190376 Eh
Thermal correction to Energy 0.205369 Eh
Thermal correction to Enthalpy 0.206313 Eh
Thermal correction to Gibbs Free Energy 0.145824 Eh
Sum of electronic and zero-point Energies -800.133817 Eh
Sum of electronic and thermal Energies -800.118824 Eh
Sum of electronic and thermal Enthalpies -800.117880 Eh
Sum of electronic and thermal Free Energies -800.178369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3192 1.5144 -0.8909 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5680 -78.6676 -99.9780 -12.3138 0.1816 0.6017

Report data Creative Commons License
This HTML file Creative Commons License