GENERAL INFO

Title: 000075679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47881
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: -573.892970220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2711 0.8954 -0.3565 6.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8935 -69.7626 -72.1957 12.5680 -1.3274 -0.8607

JOB |

Energies

Energy Value Units
SCF Done: -573.892977412 Eh
Zero-point correction 0.170694 Eh
Thermal correction to Energy 0.182346 Eh
Thermal correction to Enthalpy 0.183290 Eh
Thermal correction to Gibbs Free Energy 0.132885 Eh
Sum of electronic and zero-point Energies -573.722283 Eh
Sum of electronic and thermal Energies -573.710631 Eh
Sum of electronic and thermal Enthalpies -573.709687 Eh
Sum of electronic and thermal Free Energies -573.760093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2955 -0.7860 -0.0006 6.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8611 -70.1308 -72.3490 12.8538 -0.0169 0.0165

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