GENERAL INFO

Title: 000141457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73344
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: -575.106188036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2271 -1.9955 -0.0012 2.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0975 -68.5998 -71.3410 -1.7578 -0.0007 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -575.106188604 Eh
Zero-point correction 0.191559 Eh
Thermal correction to Energy 0.204079 Eh
Thermal correction to Enthalpy 0.205024 Eh
Thermal correction to Gibbs Free Energy 0.151987 Eh
Sum of electronic and zero-point Energies -574.914630 Eh
Sum of electronic and thermal Energies -574.902109 Eh
Sum of electronic and thermal Enthalpies -574.901165 Eh
Sum of electronic and thermal Free Energies -574.954202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2094 -1.9974 0.0006 2.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0385 -68.7073 -71.3411 1.5514 -0.0024 0.0006

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