GENERAL INFO

Title: 000102959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83934
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: -649.062265395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 -1.2418 -3.3210 3.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5515 -75.7935 -83.1148 -0.3681 -0.8067 0.1868

JOB |

Energies

Energy Value Units
SCF Done: -649.062278196 Eh
Zero-point correction 0.175465 Eh
Thermal correction to Energy 0.187699 Eh
Thermal correction to Enthalpy 0.188643 Eh
Thermal correction to Gibbs Free Energy 0.135732 Eh
Sum of electronic and zero-point Energies -648.886813 Eh
Sum of electronic and thermal Energies -648.874580 Eh
Sum of electronic and thermal Enthalpies -648.873635 Eh
Sum of electronic and thermal Free Energies -648.926546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 3.3817 1.0339 3.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5828 -79.5638 -78.6949 -0.8335 0.0644 -3.5153

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