GENERAL INFO

Title: 000228512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O5
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: -723.063235986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.6107 0.0016 0.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6035 -77.2119 -81.2549 13.0463 -0.1769 -0.2400

JOB |

Energies

Energy Value Units
SCF Done: -723.063232540 Eh
Zero-point correction 0.157355 Eh
Thermal correction to Energy 0.170075 Eh
Thermal correction to Enthalpy 0.171019 Eh
Thermal correction to Gibbs Free Energy 0.118011 Eh
Sum of electronic and zero-point Energies -722.905878 Eh
Sum of electronic and thermal Energies -722.893157 Eh
Sum of electronic and thermal Enthalpies -722.892213 Eh
Sum of electronic and thermal Free Energies -722.945222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.6107 0.0016 0.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8259 -76.9967 -81.2596 -13.0630 0.0031 0.0012

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