GENERAL INFO

Title: 000066726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.860524686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9160 2.5215 0.0002 3.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8539 -65.0971 -72.3817 -21.3986 -0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -573.860559996 Eh
Zero-point correction 0.170173 Eh
Thermal correction to Energy 0.181952 Eh
Thermal correction to Enthalpy 0.182896 Eh
Thermal correction to Gibbs Free Energy 0.132476 Eh
Sum of electronic and zero-point Energies -573.690387 Eh
Sum of electronic and thermal Energies -573.678608 Eh
Sum of electronic and thermal Enthalpies -573.677664 Eh
Sum of electronic and thermal Free Energies -573.728084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7209 -2.7308 0.0002 3.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6573 -68.2444 -72.3819 -21.2683 0.0002 -0.0012

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