GENERAL INFO

Title: 000297397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187119
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: -613.161100350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6580 -2.2684 0.2509 3.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7393 -78.0812 -78.2560 12.6558 1.9078 1.5575

JOB |

Energies

Energy Value Units
SCF Done: -613.161089344 Eh
Zero-point correction 0.197606 Eh
Thermal correction to Energy 0.209957 Eh
Thermal correction to Enthalpy 0.210902 Eh
Thermal correction to Gibbs Free Energy 0.158865 Eh
Sum of electronic and zero-point Energies -612.963484 Eh
Sum of electronic and thermal Energies -612.951132 Eh
Sum of electronic and thermal Enthalpies -612.950188 Eh
Sum of electronic and thermal Free Energies -613.002224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6438 -2.2980 0.0048 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2969 -78.5162 -78.5313 -12.7550 -0.0531 -0.0177

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