GENERAL INFO

Title: 000010726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6419
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: -573.906449484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 -1.4472 -1.8803 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1690 -75.5907 -66.4656 0.0792 -4.6187 -2.1058

JOB |

Energies

Energy Value Units
SCF Done: -573.906449576 Eh
Zero-point correction 0.171957 Eh
Thermal correction to Energy 0.183382 Eh
Thermal correction to Enthalpy 0.184326 Eh
Thermal correction to Gibbs Free Energy 0.133226 Eh
Sum of electronic and zero-point Energies -573.734493 Eh
Sum of electronic and thermal Energies -573.723067 Eh
Sum of electronic and thermal Enthalpies -573.722123 Eh
Sum of electronic and thermal Free Energies -573.773223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6045 -0.3147 2.4078 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1072 -71.4371 -69.5110 -2.0696 -4.3693 5.0570

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