GENERAL INFO

Title: 000127030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.846573128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2741 0.6677 -0.4757 3.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9014 -61.3813 -65.8087 -2.7631 3.1391 3.0387

JOB |

Energies

Energy Value Units
SCF Done: -535.846577501 Eh
Zero-point correction 0.165183 Eh
Thermal correction to Energy 0.175895 Eh
Thermal correction to Enthalpy 0.176840 Eh
Thermal correction to Gibbs Free Energy 0.127623 Eh
Sum of electronic and zero-point Energies -535.681394 Eh
Sum of electronic and thermal Energies -535.670682 Eh
Sum of electronic and thermal Enthalpies -535.669738 Eh
Sum of electronic and thermal Free Energies -535.718955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2943 0.5998 0.4248 3.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2240 -61.6412 -65.7802 3.0726 2.9647 -3.2512

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