GENERAL INFO

Title: 000254154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.888707811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4799 -2.8899 -0.1838 4.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0178 -75.4817 -75.8925 8.8537 -0.2890 0.8085

JOB |

Energies

Energy Value Units
SCF Done: -647.888718516 Eh
Zero-point correction 0.151568 Eh
Thermal correction to Energy 0.162748 Eh
Thermal correction to Enthalpy 0.163692 Eh
Thermal correction to Gibbs Free Energy 0.114747 Eh
Sum of electronic and zero-point Energies -647.737150 Eh
Sum of electronic and thermal Energies -647.725971 Eh
Sum of electronic and thermal Enthalpies -647.725027 Eh
Sum of electronic and thermal Free Energies -647.773972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4751 2.9013 -0.0025 4.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1855 -75.2625 -75.8785 -8.9176 -0.0120 0.0028

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