GENERAL INFO

Title: 000074330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42259
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: -573.907860938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9597 -1.7089 2.0869 5.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3043 -77.2167 -66.7628 0.8106 1.6233 5.5264

JOB |

Energies

Energy Value Units
SCF Done: -573.907871079 Eh
Zero-point correction 0.172171 Eh
Thermal correction to Energy 0.182872 Eh
Thermal correction to Enthalpy 0.183816 Eh
Thermal correction to Gibbs Free Energy 0.135267 Eh
Sum of electronic and zero-point Energies -573.735700 Eh
Sum of electronic and thermal Energies -573.725000 Eh
Sum of electronic and thermal Enthalpies -573.724055 Eh
Sum of electronic and thermal Free Energies -573.772604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9383 -1.5924 2.2255 5.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3635 -76.9421 -67.3660 0.8919 2.1373 5.9083

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