GENERAL INFO

Title: 000081596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52867
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: -573.907826501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7632 1.5089 0.7159 1.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0849 -61.2028 -77.2032 0.7716 2.4471 -3.0375

JOB |

Energies

Energy Value Units
SCF Done: -573.907840227 Eh
Zero-point correction 0.172126 Eh
Thermal correction to Energy 0.183242 Eh
Thermal correction to Enthalpy 0.184186 Eh
Thermal correction to Gibbs Free Energy 0.133142 Eh
Sum of electronic and zero-point Energies -573.735715 Eh
Sum of electronic and thermal Energies -573.724599 Eh
Sum of electronic and thermal Enthalpies -573.723654 Eh
Sum of electronic and thermal Free Energies -573.774698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7561 -1.1489 -1.2162 1.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5008 -61.2550 -76.9908 0.4810 -2.8421 2.9054

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