GENERAL INFO

Title: 000263218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167823
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: -573.913188012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0506 1.0766 -0.0339 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4774 -63.9869 -72.4998 7.2325 0.0870 0.0692

JOB |

Energies

Energy Value Units
SCF Done: -573.913186194 Eh
Zero-point correction 0.171069 Eh
Thermal correction to Energy 0.182648 Eh
Thermal correction to Enthalpy 0.183593 Eh
Thermal correction to Gibbs Free Energy 0.133355 Eh
Sum of electronic and zero-point Energies -573.742117 Eh
Sum of electronic and thermal Energies -573.730538 Eh
Sum of electronic and thermal Enthalpies -573.729594 Eh
Sum of electronic and thermal Free Energies -573.779832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0275 1.1404 0.0012 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8846 -63.6566 -72.4977 -7.2915 0.0220 0.0065

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