GENERAL INFO

Title: 000220079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3
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: -575.063617751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0372 0.9127 -0.9402 2.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5934 -68.1250 -71.9649 -6.1375 -13.6186 6.1713

JOB |

Energies

Energy Value Units
SCF Done: -575.063574044 Eh
Zero-point correction 0.193781 Eh
Thermal correction to Energy 0.205909 Eh
Thermal correction to Enthalpy 0.206853 Eh
Thermal correction to Gibbs Free Energy 0.154687 Eh
Sum of electronic and zero-point Energies -574.869793 Eh
Sum of electronic and thermal Energies -574.857665 Eh
Sum of electronic and thermal Enthalpies -574.856721 Eh
Sum of electronic and thermal Free Energies -574.908887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1031 -0.0696 -1.1994 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3862 -64.1364 -75.4913 -13.4634 6.4347 0.0586

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