GENERAL INFO

Title: 000287322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184925
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: -613.166679665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4748 0.9953 -2.0127 2.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7680 -79.6514 -70.8448 -3.0429 4.2426 -2.9682

JOB |

Energies

Energy Value Units
SCF Done: -613.166701367 Eh
Zero-point correction 0.198910 Eh
Thermal correction to Energy 0.211556 Eh
Thermal correction to Enthalpy 0.212500 Eh
Thermal correction to Gibbs Free Energy 0.159946 Eh
Sum of electronic and zero-point Energies -612.967791 Eh
Sum of electronic and thermal Energies -612.955146 Eh
Sum of electronic and thermal Enthalpies -612.954201 Eh
Sum of electronic and thermal Free Energies -613.006756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3664 2.1015 -0.8464 2.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1032 -70.8934 -80.3406 4.2251 -2.2702 -1.8395

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