GENERAL INFO

Title: 000244728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149004
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: -613.124610843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4029 2.8316 -0.0069 4.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8076 -57.7696 -78.5920 -4.7942 0.0047 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -613.124545611 Eh
Zero-point correction 0.198366 Eh
Thermal correction to Energy 0.211454 Eh
Thermal correction to Enthalpy 0.212398 Eh
Thermal correction to Gibbs Free Energy 0.158759 Eh
Sum of electronic and zero-point Energies -612.926180 Eh
Sum of electronic and thermal Energies -612.913092 Eh
Sum of electronic and thermal Enthalpies -612.912147 Eh
Sum of electronic and thermal Free Energies -612.965787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9383 -3.3110 0.0032 4.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0490 -59.6157 -78.5909 9.1231 0.0034 0.0002

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