GENERAL INFO

Title: 000263035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.189606115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6588 -2.0834 0.0096 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8790 -78.6184 -78.5667 -2.1293 0.3987 0.2161

JOB |

Energies

Energy Value Units
SCF Done: -613.189601288 Eh
Zero-point correction 0.198947 Eh
Thermal correction to Energy 0.211923 Eh
Thermal correction to Enthalpy 0.212867 Eh
Thermal correction to Gibbs Free Energy 0.156761 Eh
Sum of electronic and zero-point Energies -612.990654 Eh
Sum of electronic and thermal Energies -612.977679 Eh
Sum of electronic and thermal Enthalpies -612.976735 Eh
Sum of electronic and thermal Free Energies -613.032840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7218 2.0319 -0.0021 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3419 -78.3881 -78.5666 2.8821 0.0027 0.0061

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