GENERAL INFO

Title: 000075409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 3
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: -610.777226509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2120 2.2055 0.0021 5.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7044 -68.3398 -77.3158 -19.2886 -0.0088 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -610.777227721 Eh
Zero-point correction 0.154973 Eh
Thermal correction to Energy 0.165797 Eh
Thermal correction to Enthalpy 0.166741 Eh
Thermal correction to Gibbs Free Energy 0.118840 Eh
Sum of electronic and zero-point Energies -610.622254 Eh
Sum of electronic and thermal Energies -610.611431 Eh
Sum of electronic and thermal Enthalpies -610.610487 Eh
Sum of electronic and thermal Free Energies -610.658388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2260 2.1720 -0.0021 5.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1735 -68.2608 -77.3159 19.4627 -0.0091 0.0039

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