GENERAL INFO

Title: 000039871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.665579576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2988 -0.7889 0.2252 0.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1167 -83.2032 -88.4608 -0.6712 1.1758 0.3902

JOB |

Energies

Energy Value Units
SCF Done: -691.665592174 Eh
Zero-point correction 0.254293 Eh
Thermal correction to Energy 0.270330 Eh
Thermal correction to Enthalpy 0.271274 Eh
Thermal correction to Gibbs Free Energy 0.208830 Eh
Sum of electronic and zero-point Energies -691.411300 Eh
Sum of electronic and thermal Energies -691.395263 Eh
Sum of electronic and thermal Enthalpies -691.394318 Eh
Sum of electronic and thermal Free Energies -691.456762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 -0.8523 -0.1833 0.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4088 -83.9908 -88.3888 1.7679 0.9459 -0.9661

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