GENERAL INFO

Title: 000297204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189139
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: -575.051254690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6479 0.3056 0.4655 0.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0799 -63.6089 -76.5276 2.7653 0.9357 -2.0334

JOB |

Energies

Energy Value Units
SCF Done: -575.051265367 Eh
Zero-point correction 0.192514 Eh
Thermal correction to Energy 0.205074 Eh
Thermal correction to Enthalpy 0.206019 Eh
Thermal correction to Gibbs Free Energy 0.152897 Eh
Sum of electronic and zero-point Energies -574.858752 Eh
Sum of electronic and thermal Energies -574.846191 Eh
Sum of electronic and thermal Enthalpies -574.845247 Eh
Sum of electronic and thermal Free Energies -574.898368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6731 -0.2668 -0.4530 0.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1510 -63.3924 -76.7100 -2.5917 -2.6019 -0.6749

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