GENERAL INFO

Title: 000239086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.152786000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3429 2.3994 2.8208 3.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4040 -75.2824 -77.0370 3.4806 6.9011 -1.7518

JOB |

Energies

Energy Value Units
SCF Done: -613.152803019 Eh
Zero-point correction 0.200071 Eh
Thermal correction to Energy 0.212804 Eh
Thermal correction to Enthalpy 0.213749 Eh
Thermal correction to Gibbs Free Energy 0.159381 Eh
Sum of electronic and zero-point Energies -612.952732 Eh
Sum of electronic and thermal Energies -612.939999 Eh
Sum of electronic and thermal Enthalpies -612.939055 Eh
Sum of electronic and thermal Free Energies -612.993422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7672 -3.4667 1.1078 3.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9127 -78.4166 -75.2432 5.1259 -3.4057 2.0287

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