GENERAL INFO

Title: 000057987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35613
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: -613.155888420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0464 -0.8812 1.8078 2.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5280 -68.9356 -82.7522 -1.5477 3.4201 -1.4606

JOB |

Energies

Energy Value Units
SCF Done: -613.155901251 Eh
Zero-point correction 0.199159 Eh
Thermal correction to Energy 0.211895 Eh
Thermal correction to Enthalpy 0.212839 Eh
Thermal correction to Gibbs Free Energy 0.158754 Eh
Sum of electronic and zero-point Energies -612.956742 Eh
Sum of electronic and thermal Energies -612.944006 Eh
Sum of electronic and thermal Enthalpies -612.943062 Eh
Sum of electronic and thermal Free Energies -612.997148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9995 1.1242 -1.6960 2.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8811 -68.1758 -83.3210 2.1363 -2.3631 -0.7174

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