GENERAL INFO

Title: 000040908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27739
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: -610.735728261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2486 1.0698 0.0034 5.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9640 -62.8915 -77.3303 6.4833 -0.0153 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -610.735731430 Eh
Zero-point correction 0.154913 Eh
Thermal correction to Energy 0.165834 Eh
Thermal correction to Enthalpy 0.166778 Eh
Thermal correction to Gibbs Free Energy 0.118096 Eh
Sum of electronic and zero-point Energies -610.580818 Eh
Sum of electronic and thermal Energies -610.569897 Eh
Sum of electronic and thermal Enthalpies -610.568953 Eh
Sum of electronic and thermal Free Energies -610.617636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2850 -0.8725 -0.0041 5.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9147 -63.5242 -77.3305 -7.1068 0.0203 -0.0034

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