GENERAL INFO

Title: 000077547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.064816560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8029 -5.0915 0.0934 5.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8611 -75.4413 -77.7688 7.0371 -0.8229 -0.0389

JOB |

Energies

Energy Value Units
SCF Done: -649.064809535 Eh
Zero-point correction 0.174818 Eh
Thermal correction to Energy 0.187684 Eh
Thermal correction to Enthalpy 0.188629 Eh
Thermal correction to Gibbs Free Energy 0.134983 Eh
Sum of electronic and zero-point Energies -648.889992 Eh
Sum of electronic and thermal Energies -648.877125 Eh
Sum of electronic and thermal Enthalpies -648.876181 Eh
Sum of electronic and thermal Free Energies -648.929827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7234 -5.1042 -0.0039 5.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9667 -75.4862 -77.7925 -7.6880 -0.0479 0.0235

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