GENERAL INFO

Title: 000012462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12755
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: -575.038827212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -1.0844 -1.2546 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4151 -62.0356 -69.7135 -0.0142 0.0033 0.2227

JOB |

Energies

Energy Value Units
SCF Done: -575.038785475 Eh
Zero-point correction 0.191523 Eh
Thermal correction to Energy 0.203749 Eh
Thermal correction to Enthalpy 0.204693 Eh
Thermal correction to Gibbs Free Energy 0.153348 Eh
Sum of electronic and zero-point Energies -574.847263 Eh
Sum of electronic and thermal Energies -574.835036 Eh
Sum of electronic and thermal Enthalpies -574.834092 Eh
Sum of electronic and thermal Free Energies -574.885438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -1.2683 -1.0680 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4159 -62.1855 -69.7261 -0.0218 0.0070 -1.0660

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