GENERAL INFO

Title: 000099590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63372
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: -613.145925270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0194 1.7682 -0.5142 1.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0458 -64.8972 -81.2703 -0.7774 -2.4172 6.5688

JOB |

Energies

Energy Value Units
SCF Done: -613.145920534 Eh
Zero-point correction 0.198736 Eh
Thermal correction to Energy 0.211986 Eh
Thermal correction to Enthalpy 0.212930 Eh
Thermal correction to Gibbs Free Energy 0.157283 Eh
Sum of electronic and zero-point Energies -612.947185 Eh
Sum of electronic and thermal Energies -612.933935 Eh
Sum of electronic and thermal Enthalpies -612.932991 Eh
Sum of electronic and thermal Free Energies -612.988638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 1.6482 -0.8214 1.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8034 -63.2059 -83.0489 -1.6908 -1.5004 3.0203

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