GENERAL INFO

Title: 000079405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51376
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: -613.159429482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 -2.7806 0.1401 2.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3407 -75.9699 -78.7462 -8.5307 0.5481 0.1154

JOB |

Energies

Energy Value Units
SCF Done: -613.159436310 Eh
Zero-point correction 0.197389 Eh
Thermal correction to Energy 0.211110 Eh
Thermal correction to Enthalpy 0.212054 Eh
Thermal correction to Gibbs Free Energy 0.154490 Eh
Sum of electronic and zero-point Energies -612.962048 Eh
Sum of electronic and thermal Energies -612.948326 Eh
Sum of electronic and thermal Enthalpies -612.947382 Eh
Sum of electronic and thermal Free Energies -613.004947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4672 2.7928 0.0488 2.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9611 -76.3711 -78.7311 -8.0909 0.0241 -0.1218

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