GENERAL INFO

Title: 000079781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51076
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: -613.100004088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2421 -1.8813 -1.5860 2.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0407 -75.5147 -78.6632 -9.7023 -5.3557 1.0718

JOB |

Energies

Energy Value Units
SCF Done: -613.100029723 Eh
Zero-point correction 0.196549 Eh
Thermal correction to Energy 0.210244 Eh
Thermal correction to Enthalpy 0.211188 Eh
Thermal correction to Gibbs Free Energy 0.155307 Eh
Sum of electronic and zero-point Energies -612.903481 Eh
Sum of electronic and thermal Energies -612.889786 Eh
Sum of electronic and thermal Enthalpies -612.888842 Eh
Sum of electronic and thermal Free Energies -612.944723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2632 -1.9179 1.5377 2.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2418 -74.3640 -79.4468 10.4449 -4.1354 -0.5910

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