GENERAL INFO

Title: 000287936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.707060870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3338 -3.3600 -0.0195 3.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1194 -62.3923 -58.7184 1.5354 0.0066 -0.0724

JOB |

Energies

Energy Value Units
SCF Done: -497.707060794 Eh
Zero-point correction 0.156097 Eh
Thermal correction to Energy 0.167934 Eh
Thermal correction to Enthalpy 0.168878 Eh
Thermal correction to Gibbs Free Energy 0.115699 Eh
Sum of electronic and zero-point Energies -497.550964 Eh
Sum of electronic and thermal Energies -497.539127 Eh
Sum of electronic and thermal Enthalpies -497.538182 Eh
Sum of electronic and thermal Free Energies -497.591362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 -3.3610 0.0064 3.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2237 -62.6145 -58.7175 1.0620 0.0108 -0.0270

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