GENERAL INFO

Title: 000019314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.879817452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4515 0.8608 -0.9758 1.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4758 -67.0654 -72.8500 -8.9787 3.9657 0.3834

JOB |

Energies

Energy Value Units
SCF Done: -573.879828712 Eh
Zero-point correction 0.173683 Eh
Thermal correction to Energy 0.183886 Eh
Thermal correction to Enthalpy 0.184830 Eh
Thermal correction to Gibbs Free Energy 0.137818 Eh
Sum of electronic and zero-point Energies -573.706146 Eh
Sum of electronic and thermal Energies -573.695943 Eh
Sum of electronic and thermal Enthalpies -573.694999 Eh
Sum of electronic and thermal Free Energies -573.742011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4539 0.8603 0.9752 1.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4867 -66.8700 -72.9260 8.8203 3.7865 -0.4407

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