GENERAL INFO

Title: 000017262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11857
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: -613.131594392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9598 1.2666 1.3693 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2546 -72.5878 -74.7605 13.1398 -11.2718 -1.4585

JOB |

Energies

Energy Value Units
SCF Done: -613.131584266 Eh
Zero-point correction 0.196927 Eh
Thermal correction to Energy 0.210723 Eh
Thermal correction to Enthalpy 0.211667 Eh
Thermal correction to Gibbs Free Energy 0.154772 Eh
Sum of electronic and zero-point Energies -612.934657 Eh
Sum of electronic and thermal Energies -612.920861 Eh
Sum of electronic and thermal Enthalpies -612.919917 Eh
Sum of electronic and thermal Free Energies -612.976813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3093 -0.4148 1.3476 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6722 -66.1874 -77.5453 12.5953 8.7458 0.1450

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