GENERAL INFO

Title: 000079523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51283
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: -649.059962000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6354 -4.6592 0.0907 4.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1342 -76.6661 -77.6460 -1.2518 0.5326 0.1142

JOB |

Energies

Energy Value Units
SCF Done: -649.059966285 Eh
Zero-point correction 0.175344 Eh
Thermal correction to Energy 0.187860 Eh
Thermal correction to Enthalpy 0.188804 Eh
Thermal correction to Gibbs Free Energy 0.136474 Eh
Sum of electronic and zero-point Energies -648.884623 Eh
Sum of electronic and thermal Energies -648.872106 Eh
Sum of electronic and thermal Enthalpies -648.871162 Eh
Sum of electronic and thermal Free Energies -648.923493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6600 -4.6566 0.0045 4.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0583 -77.2100 -77.6537 1.2883 -0.0102 -0.0060

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