GENERAL INFO

Title: 000096404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64328
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: -573.859532148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0553 2.5124 1.2708 4.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7785 -73.0831 -70.9173 -3.7877 -6.1390 -2.9832

JOB |

Energies

Energy Value Units
SCF Done: -573.859526544 Eh
Zero-point correction 0.170309 Eh
Thermal correction to Energy 0.182137 Eh
Thermal correction to Enthalpy 0.183081 Eh
Thermal correction to Gibbs Free Energy 0.132615 Eh
Sum of electronic and zero-point Energies -573.689217 Eh
Sum of electronic and thermal Energies -573.677390 Eh
Sum of electronic and thermal Enthalpies -573.676446 Eh
Sum of electronic and thermal Free Energies -573.726911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9938 2.1029 2.0006 4.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8819 -71.6772 -72.7334 -2.7276 -4.9620 -2.9611

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