GENERAL INFO

Title: 000277665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173305
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: -613.165728049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4300 1.4665 -1.9184 2.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9298 -81.0809 -70.1695 2.8542 -7.0665 -2.8823

JOB |

Energies

Energy Value Units
SCF Done: -613.165693406 Eh
Zero-point correction 0.198815 Eh
Thermal correction to Energy 0.210911 Eh
Thermal correction to Enthalpy 0.211855 Eh
Thermal correction to Gibbs Free Energy 0.159439 Eh
Sum of electronic and zero-point Energies -612.966878 Eh
Sum of electronic and thermal Energies -612.954783 Eh
Sum of electronic and thermal Enthalpies -612.953839 Eh
Sum of electronic and thermal Free Energies -613.006254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3400 -2.4494 0.2811 2.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3099 -71.1764 -80.9694 7.8406 0.8199 3.0512

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