GENERAL INFO

Title: 000008499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8656
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: -573.901981341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0032 3.3915 -0.0010 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2357 -66.8908 -72.3325 -0.7910 0.0000 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -573.901982900 Eh
Zero-point correction 0.171300 Eh
Thermal correction to Energy 0.183057 Eh
Thermal correction to Enthalpy 0.184001 Eh
Thermal correction to Gibbs Free Energy 0.133072 Eh
Sum of electronic and zero-point Energies -573.730683 Eh
Sum of electronic and thermal Energies -573.718926 Eh
Sum of electronic and thermal Enthalpies -573.717981 Eh
Sum of electronic and thermal Free Energies -573.768911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0189 -3.3821 0.0003 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1213 -67.4503 -72.3326 0.9121 -0.0016 -0.0017

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