GENERAL INFO

Title: 000020208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15014
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: -613.160285950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1284 2.7291 -1.3000 4.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3761 -72.9844 -78.2843 8.4613 6.1444 -2.2643

JOB |

Energies

Energy Value Units
SCF Done: -613.160295270 Eh
Zero-point correction 0.196799 Eh
Thermal correction to Energy 0.210234 Eh
Thermal correction to Enthalpy 0.211179 Eh
Thermal correction to Gibbs Free Energy 0.156630 Eh
Sum of electronic and zero-point Energies -612.963497 Eh
Sum of electronic and thermal Energies -612.950061 Eh
Sum of electronic and thermal Enthalpies -612.949117 Eh
Sum of electronic and thermal Free Energies -613.003666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2536 -2.6293 1.1938 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1213 -72.8803 -78.6852 -8.4870 -6.0993 -2.9720

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