GENERAL INFO

Title: 000220977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.958846240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7733 0.0010 2.0720 6.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6026 -84.1766 -69.0782 -0.0009 -2.6843 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -611.958801164 Eh
Zero-point correction 0.180204 Eh
Thermal correction to Energy 0.190093 Eh
Thermal correction to Enthalpy 0.191037 Eh
Thermal correction to Gibbs Free Energy 0.144646 Eh
Sum of electronic and zero-point Energies -611.778597 Eh
Sum of electronic and thermal Energies -611.768708 Eh
Sum of electronic and thermal Enthalpies -611.767764 Eh
Sum of electronic and thermal Free Energies -611.814155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8485 0.0000 -1.8487 6.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1663 -84.1770 -68.9461 0.0000 -2.1800 0.0000

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