GENERAL INFO

Title: 000271310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172149
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: -611.934842068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9784 -3.5025 -0.0336 8.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8669 -79.5498 -74.3813 3.5965 0.2138 -0.1595

JOB |

Energies

Energy Value Units
SCF Done: -611.934844038 Eh
Zero-point correction 0.177928 Eh
Thermal correction to Energy 0.189224 Eh
Thermal correction to Enthalpy 0.190168 Eh
Thermal correction to Gibbs Free Energy 0.140728 Eh
Sum of electronic and zero-point Energies -611.756916 Eh
Sum of electronic and thermal Energies -611.745620 Eh
Sum of electronic and thermal Enthalpies -611.744676 Eh
Sum of electronic and thermal Free Energies -611.794116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9693 3.5230 -0.0537 8.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2770 -79.6494 -74.3828 4.0139 -0.3452 0.1753

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