GENERAL INFO

Title: 000028310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23137
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: -613.164289775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8073 0.1806 -0.3262 0.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5042 -79.9874 -72.8818 -10.1947 -3.0457 2.5798

JOB |

Energies

Energy Value Units
SCF Done: -613.164268347 Eh
Zero-point correction 0.198935 Eh
Thermal correction to Energy 0.212034 Eh
Thermal correction to Enthalpy 0.212978 Eh
Thermal correction to Gibbs Free Energy 0.156491 Eh
Sum of electronic and zero-point Energies -612.965334 Eh
Sum of electronic and thermal Energies -612.952235 Eh
Sum of electronic and thermal Enthalpies -612.951290 Eh
Sum of electronic and thermal Free Energies -613.007777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7756 -0.2966 -0.3200 0.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1933 -78.9247 -72.5167 -10.7972 4.3792 -1.1980

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