GENERAL INFO

Title: 000282262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191382
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: -573.892039090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9488 0.0006 1.4695 6.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5352 -68.9251 -66.2033 -0.0013 -2.2570 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -573.892042011 Eh
Zero-point correction 0.175697 Eh
Thermal correction to Energy 0.184566 Eh
Thermal correction to Enthalpy 0.185510 Eh
Thermal correction to Gibbs Free Energy 0.141593 Eh
Sum of electronic and zero-point Energies -573.716345 Eh
Sum of electronic and thermal Energies -573.707476 Eh
Sum of electronic and thermal Enthalpies -573.706532 Eh
Sum of electronic and thermal Free Energies -573.750449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9810 0.0000 -1.3328 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5395 -68.9250 -66.0190 0.0000 1.6452 0.0000

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