GENERAL INFO

Title: 000265302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166720
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: -497.789391326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0397 -1.5933 0.6453 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2382 -62.5525 -57.8205 -0.5121 0.8640 5.1345

JOB |

Energies

Energy Value Units
SCF Done: -497.789393448 Eh
Zero-point correction 0.158498 Eh
Thermal correction to Energy 0.168901 Eh
Thermal correction to Enthalpy 0.169846 Eh
Thermal correction to Gibbs Free Energy 0.123366 Eh
Sum of electronic and zero-point Energies -497.630896 Eh
Sum of electronic and thermal Energies -497.620492 Eh
Sum of electronic and thermal Enthalpies -497.619548 Eh
Sum of electronic and thermal Free Energies -497.666028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9776 1.6110 1.0526 6.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3294 -62.1007 -58.2338 -0.5351 -0.2953 -5.3088

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