GENERAL INFO

Title: 000111990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88275
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: -613.162303711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5041 2.7760 2.2365 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9108 -85.3075 -72.1242 0.1661 3.0709 -4.0498

JOB |

Energies

Energy Value Units
SCF Done: -613.162283023 Eh
Zero-point correction 0.199047 Eh
Thermal correction to Energy 0.211309 Eh
Thermal correction to Enthalpy 0.212253 Eh
Thermal correction to Gibbs Free Energy 0.160943 Eh
Sum of electronic and zero-point Energies -612.963236 Eh
Sum of electronic and thermal Energies -612.950974 Eh
Sum of electronic and thermal Enthalpies -612.950030 Eh
Sum of electronic and thermal Free Energies -613.001340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5156 -2.8666 2.0939 5.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1673 -85.7475 -71.9091 0.5109 -3.0665 3.7358

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