GENERAL INFO

Title: 000268575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3
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: -575.092998371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4726 -1.6050 -0.8542 2.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7267 -63.0430 -71.6163 5.7527 -1.2074 -0.9778

JOB |

Energies

Energy Value Units
SCF Done: -575.093028945 Eh
Zero-point correction 0.192512 Eh
Thermal correction to Energy 0.204925 Eh
Thermal correction to Enthalpy 0.205869 Eh
Thermal correction to Gibbs Free Energy 0.154130 Eh
Sum of electronic and zero-point Energies -574.900517 Eh
Sum of electronic and thermal Energies -574.888104 Eh
Sum of electronic and thermal Enthalpies -574.887160 Eh
Sum of electronic and thermal Free Energies -574.938899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2658 1.9073 0.4844 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1099 -65.1780 -71.4363 -6.5676 2.1708 -1.6828

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