GENERAL INFO

Title: 000096406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64323
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: -613.114659087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3523 -0.7602 -0.5149 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9763 -68.2696 -77.7091 9.2438 6.0528 -3.1658

JOB |

Energies

Energy Value Units
SCF Done: -613.114654799 Eh
Zero-point correction 0.197490 Eh
Thermal correction to Energy 0.211056 Eh
Thermal correction to Enthalpy 0.212001 Eh
Thermal correction to Gibbs Free Energy 0.156670 Eh
Sum of electronic and zero-point Energies -612.917165 Eh
Sum of electronic and thermal Energies -612.903598 Eh
Sum of electronic and thermal Enthalpies -612.902654 Eh
Sum of electronic and thermal Free Energies -612.957985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9127 -2.1007 -0.2501 4.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6452 -75.9647 -76.6913 12.8468 3.6383 -4.6869

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