GENERAL INFO

Title: 000066299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39539
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: -613.156055680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2036 3.0606 -0.0033 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7621 -79.8260 -78.5801 1.6980 -0.0103 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -613.156054488 Eh
Zero-point correction 0.199021 Eh
Thermal correction to Energy 0.211250 Eh
Thermal correction to Enthalpy 0.212194 Eh
Thermal correction to Gibbs Free Energy 0.160286 Eh
Sum of electronic and zero-point Energies -612.957034 Eh
Sum of electronic and thermal Energies -612.944804 Eh
Sum of electronic and thermal Enthalpies -612.943860 Eh
Sum of electronic and thermal Free Energies -612.995769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1777 3.0707 0.0027 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6581 -80.0022 -78.5801 -2.1056 -0.0051 0.0007

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