GENERAL INFO

Title: 000081579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52893
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: -573.919150439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3191 0.4079 0.0732 1.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5620 -64.9529 -72.2872 -6.1137 -1.0707 1.0680

JOB |

Energies

Energy Value Units
SCF Done: -573.919111764 Eh
Zero-point correction 0.171082 Eh
Thermal correction to Energy 0.182759 Eh
Thermal correction to Enthalpy 0.183703 Eh
Thermal correction to Gibbs Free Energy 0.133408 Eh
Sum of electronic and zero-point Energies -573.748030 Eh
Sum of electronic and thermal Energies -573.736353 Eh
Sum of electronic and thermal Enthalpies -573.735409 Eh
Sum of electronic and thermal Free Energies -573.785704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3406 -0.3386 0.0069 1.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6201 -64.0889 -72.4361 6.3270 -0.0088 0.0147

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