GENERAL INFO

Title: 000011409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -575.080644982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 -3.2709 -0.0113 3.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9662 -76.1146 -72.0658 7.2725 0.0075 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -575.080647521 Eh
Zero-point correction 0.192893 Eh
Thermal correction to Energy 0.204609 Eh
Thermal correction to Enthalpy 0.205553 Eh
Thermal correction to Gibbs Free Energy 0.153635 Eh
Sum of electronic and zero-point Energies -574.887754 Eh
Sum of electronic and thermal Energies -574.876038 Eh
Sum of electronic and thermal Enthalpies -574.875094 Eh
Sum of electronic and thermal Free Energies -574.927013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5115 -3.2657 -0.0092 3.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3306 -75.9511 -72.0658 8.1787 -0.0145 0.0065

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