GENERAL INFO

Title: 000232028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139487
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: -613.117043703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2587 -0.0850 1.4025 5.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8954 -70.4059 -77.4107 -7.4795 -7.3947 0.8499

JOB |

Energies

Energy Value Units
SCF Done: -613.117069070 Eh
Zero-point correction 0.197328 Eh
Thermal correction to Energy 0.211056 Eh
Thermal correction to Enthalpy 0.212000 Eh
Thermal correction to Gibbs Free Energy 0.156782 Eh
Sum of electronic and zero-point Energies -612.919741 Eh
Sum of electronic and thermal Energies -612.906014 Eh
Sum of electronic and thermal Enthalpies -612.905069 Eh
Sum of electronic and thermal Free Energies -612.960288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9667 0.9370 2.0196 5.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9065 -73.5700 -78.9698 -7.4144 -6.2128 -1.4854

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