GENERAL INFO

Title: 000279983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174999
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: -613.172444061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4482 0.1967 0.4480 1.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8581 -70.8992 -78.1112 8.1485 2.4911 1.1396

JOB |

Energies

Energy Value Units
SCF Done: -613.172437862 Eh
Zero-point correction 0.199485 Eh
Thermal correction to Energy 0.212234 Eh
Thermal correction to Enthalpy 0.213178 Eh
Thermal correction to Gibbs Free Energy 0.157926 Eh
Sum of electronic and zero-point Energies -612.972953 Eh
Sum of electronic and thermal Energies -612.960204 Eh
Sum of electronic and thermal Enthalpies -612.959260 Eh
Sum of electronic and thermal Free Energies -613.014512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 0.2029 0.4592 1.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1162 -70.8658 -78.1965 8.2361 2.3608 0.9413

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