GENERAL INFO

Title: 000096331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64391
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: -691.662235220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 4.0216 0.4252 4.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1876 -88.0406 -91.5634 5.4645 -0.3245 0.8995

JOB |

Energies

Energy Value Units
SCF Done: -691.662225394 Eh
Zero-point correction 0.254708 Eh
Thermal correction to Energy 0.270512 Eh
Thermal correction to Enthalpy 0.271456 Eh
Thermal correction to Gibbs Free Energy 0.210421 Eh
Sum of electronic and zero-point Energies -691.407517 Eh
Sum of electronic and thermal Energies -691.391713 Eh
Sum of electronic and thermal Enthalpies -691.390769 Eh
Sum of electronic and thermal Free Energies -691.451804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8908 -4.0000 -0.5357 4.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8555 -89.0051 -91.5340 -5.6837 -0.0421 0.9158

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