GENERAL INFO

Title: 000095368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61012
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: -573.879732730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9552 1.1593 -0.0015 2.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0957 -70.9351 -72.7313 3.9411 -0.0063 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -573.879734283 Eh
Zero-point correction 0.170245 Eh
Thermal correction to Energy 0.182130 Eh
Thermal correction to Enthalpy 0.183074 Eh
Thermal correction to Gibbs Free Energy 0.130515 Eh
Sum of electronic and zero-point Energies -573.709490 Eh
Sum of electronic and thermal Energies -573.697604 Eh
Sum of electronic and thermal Enthalpies -573.696660 Eh
Sum of electronic and thermal Free Energies -573.749220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9378 -1.1883 0.0003 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2775 -71.1092 -72.7313 3.4040 -0.0007 -0.0010

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