GENERAL INFO

Title: 000244169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149448
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: -613.141552477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3093 4.1159 0.0785 4.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9390 -83.2067 -76.4839 -5.4360 -0.8500 -0.8494

JOB |

Energies

Energy Value Units
SCF Done: -613.141553285 Eh
Zero-point correction 0.197243 Eh
Thermal correction to Energy 0.210589 Eh
Thermal correction to Enthalpy 0.211534 Eh
Thermal correction to Gibbs Free Energy 0.153389 Eh
Sum of electronic and zero-point Energies -612.944310 Eh
Sum of electronic and thermal Energies -612.930964 Eh
Sum of electronic and thermal Enthalpies -612.930020 Eh
Sum of electronic and thermal Free Energies -612.988165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 -4.1219 0.0700 4.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2421 -83.3380 -76.4760 -4.8042 0.8743 0.7914

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