GENERAL INFO

Title: 000251293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.672735359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6203 -0.5035 0.2644 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1857 -91.9924 -92.4338 10.4138 -1.5987 0.3588

JOB |

Energies

Energy Value Units
SCF Done: -691.672736375 Eh
Zero-point correction 0.255361 Eh
Thermal correction to Energy 0.270895 Eh
Thermal correction to Enthalpy 0.271839 Eh
Thermal correction to Gibbs Free Energy 0.210281 Eh
Sum of electronic and zero-point Energies -691.417375 Eh
Sum of electronic and thermal Energies -691.401841 Eh
Sum of electronic and thermal Enthalpies -691.400897 Eh
Sum of electronic and thermal Free Energies -691.462455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6104 0.6284 -0.0043 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5186 -92.6028 -92.3011 10.2877 0.0266 0.0232

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