GENERAL INFO

Title: 000267697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164966
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: -573.902881425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7157 1.6962 0.8207 3.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0749 -66.1856 -73.3084 3.4966 3.3297 -3.1661

JOB |

Energies

Energy Value Units
SCF Done: -573.902858892 Eh
Zero-point correction 0.170694 Eh
Thermal correction to Energy 0.182290 Eh
Thermal correction to Enthalpy 0.183234 Eh
Thermal correction to Gibbs Free Energy 0.131751 Eh
Sum of electronic and zero-point Energies -573.732165 Eh
Sum of electronic and thermal Energies -573.720569 Eh
Sum of electronic and thermal Enthalpies -573.719625 Eh
Sum of electronic and thermal Free Energies -573.771108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8065 -1.5479 0.8088 3.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5673 -65.5654 -73.2028 2.9284 -3.4252 1.8569

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