GENERAL INFO

Title: 000227457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O3
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: -535.851649320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3571 -2.5614 0.0504 4.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5139 -63.4922 -62.4254 1.5832 -0.1570 0.2854

JOB |

Energies

Energy Value Units
SCF Done: -535.851647539 Eh
Zero-point correction 0.163953 Eh
Thermal correction to Energy 0.175821 Eh
Thermal correction to Enthalpy 0.176766 Eh
Thermal correction to Gibbs Free Energy 0.124226 Eh
Sum of electronic and zero-point Energies -535.687694 Eh
Sum of electronic and thermal Energies -535.675826 Eh
Sum of electronic and thermal Enthalpies -535.674882 Eh
Sum of electronic and thermal Free Energies -535.727422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4203 -2.4767 0.0247 4.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9814 -63.5467 -62.3989 1.5793 0.0211 0.0617

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