GENERAL INFO

Title: 000150116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100148
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: -497.797054311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8791 4.7196 -2.6428 6.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7768 -62.1066 -56.2886 0.9133 7.3239 3.9437

JOB |

Energies

Energy Value Units
SCF Done: -497.797073101 Eh
Zero-point correction 0.163337 Eh
Thermal correction to Energy 0.171791 Eh
Thermal correction to Enthalpy 0.172735 Eh
Thermal correction to Gibbs Free Energy 0.130432 Eh
Sum of electronic and zero-point Energies -497.633736 Eh
Sum of electronic and thermal Energies -497.625282 Eh
Sum of electronic and thermal Enthalpies -497.624338 Eh
Sum of electronic and thermal Free Energies -497.666641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7397 4.8260 2.5982 6.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1228 -62.4885 -56.2186 -0.4005 7.4187 -4.1009

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