GENERAL INFO

Title: 000138748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71839
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: -613.111391815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6454 0.8559 -2.4322 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3676 -72.4557 -83.0907 5.2247 -10.2159 0.3301

JOB |

Energies

Energy Value Units
SCF Done: -613.111365051 Eh
Zero-point correction 0.197355 Eh
Thermal correction to Energy 0.210638 Eh
Thermal correction to Enthalpy 0.211582 Eh
Thermal correction to Gibbs Free Energy 0.156321 Eh
Sum of electronic and zero-point Energies -612.914010 Eh
Sum of electronic and thermal Energies -612.900727 Eh
Sum of electronic and thermal Enthalpies -612.899783 Eh
Sum of electronic and thermal Free Energies -612.955044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6981 0.6766 -2.4739 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8606 -72.8672 -83.0956 3.4382 -10.2251 0.2373

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