GENERAL INFO

Title: 000077548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47961
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: -649.051215968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6525 1.6876 -0.0086 1.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1654 -70.5714 -77.8713 16.7424 -0.1199 -0.3110

JOB |

Energies

Energy Value Units
SCF Done: -649.051204733 Eh
Zero-point correction 0.174202 Eh
Thermal correction to Energy 0.187159 Eh
Thermal correction to Enthalpy 0.188103 Eh
Thermal correction to Gibbs Free Energy 0.134071 Eh
Sum of electronic and zero-point Energies -648.877003 Eh
Sum of electronic and thermal Energies -648.864046 Eh
Sum of electronic and thermal Enthalpies -648.863101 Eh
Sum of electronic and thermal Free Energies -648.917134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5602 1.7205 0.0099 1.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2490 -72.3884 -77.8742 -16.1080 0.0186 -0.0074

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