GENERAL INFO

Title: 000016267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12888
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: -613.116834582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6906 2.4898 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0658 -75.7729 -82.0463 -0.0023 -0.0028 -6.7745

JOB |

Energies

Energy Value Units
SCF Done: -613.116836410 Eh
Zero-point correction 0.196787 Eh
Thermal correction to Energy 0.208986 Eh
Thermal correction to Enthalpy 0.209931 Eh
Thermal correction to Gibbs Free Energy 0.158436 Eh
Sum of electronic and zero-point Energies -612.920049 Eh
Sum of electronic and thermal Energies -612.907850 Eh
Sum of electronic and thermal Enthalpies -612.906906 Eh
Sum of electronic and thermal Free Energies -612.958400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.6438 2.5578 4.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0659 -75.6003 -82.4699 0.0006 0.0089 6.8046

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