GENERAL INFO

Title: 000234856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O3
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: -610.736796093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3579 3.7563 -0.0019 5.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6329 -71.6959 -77.6673 12.5967 -0.0003 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -610.736791256 Eh
Zero-point correction 0.153892 Eh
Thermal correction to Energy 0.165055 Eh
Thermal correction to Enthalpy 0.166000 Eh
Thermal correction to Gibbs Free Energy 0.116138 Eh
Sum of electronic and zero-point Energies -610.582900 Eh
Sum of electronic and thermal Energies -610.571736 Eh
Sum of electronic and thermal Enthalpies -610.570792 Eh
Sum of electronic and thermal Free Energies -610.620653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1796 -3.9537 0.0002 5.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1191 -73.2267 -77.6673 -12.2925 -0.0019 -0.0068

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