GENERAL INFO

Title: 000183888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.120901352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8660 -1.5310 0.4110 1.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9445 -75.3533 -77.7616 0.1833 -0.9322 -1.3168

JOB |

Energies

Energy Value Units
SCF Done: -613.120908835 Eh
Zero-point correction 0.198880 Eh
Thermal correction to Energy 0.210543 Eh
Thermal correction to Enthalpy 0.211487 Eh
Thermal correction to Gibbs Free Energy 0.160930 Eh
Sum of electronic and zero-point Energies -612.922029 Eh
Sum of electronic and thermal Energies -612.910366 Eh
Sum of electronic and thermal Enthalpies -612.909421 Eh
Sum of electronic and thermal Free Energies -612.959979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8546 -1.5892 -0.0816 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0864 -75.0369 -78.2057 -0.3206 0.1675 0.6831

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