GENERAL INFO

Title: 000246290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.922552611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9571 0.0003 -1.4085 6.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4230 -81.3562 -65.1201 -0.0007 -2.9157 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -573.922547404 Eh
Zero-point correction 0.175215 Eh
Thermal correction to Energy 0.184333 Eh
Thermal correction to Enthalpy 0.185278 Eh
Thermal correction to Gibbs Free Energy 0.140617 Eh
Sum of electronic and zero-point Energies -573.747333 Eh
Sum of electronic and thermal Energies -573.738214 Eh
Sum of electronic and thermal Enthalpies -573.737270 Eh
Sum of electronic and thermal Free Energies -573.781930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9752 0.0000 -1.3294 6.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0339 -81.3562 -65.0285 0.0000 2.7604 -0.0001

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