GENERAL INFO

Title: 000091251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -497.770787662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8606 -3.0337 2.3834 5.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0590 -61.3086 -61.4264 -3.0799 -6.1182 3.0857

JOB |

Energies

Energy Value Units
SCF Done: -497.770776906 Eh
Zero-point correction 0.156395 Eh
Thermal correction to Energy 0.168252 Eh
Thermal correction to Enthalpy 0.169197 Eh
Thermal correction to Gibbs Free Energy 0.116825 Eh
Sum of electronic and zero-point Energies -497.614382 Eh
Sum of electronic and thermal Energies -497.602524 Eh
Sum of electronic and thermal Enthalpies -497.601580 Eh
Sum of electronic and thermal Free Energies -497.653951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2341 -2.8115 1.9891 5.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3924 -62.3638 -60.7037 -0.9321 -6.8346 2.3155

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