GENERAL INFO

Title: 000014341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9387
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: -691.635989899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6857 0.1491 -1.1294 2.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5190 -92.8639 -84.8571 -7.1163 4.3549 2.2974

JOB |

Energies

Energy Value Units
SCF Done: -691.635901235 Eh
Zero-point correction 0.256700 Eh
Thermal correction to Energy 0.271195 Eh
Thermal correction to Enthalpy 0.272139 Eh
Thermal correction to Gibbs Free Energy 0.214698 Eh
Sum of electronic and zero-point Energies -691.379202 Eh
Sum of electronic and thermal Energies -691.364707 Eh
Sum of electronic and thermal Enthalpies -691.363762 Eh
Sum of electronic and thermal Free Energies -691.421203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6746 -0.0108 1.1549 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6511 -92.1082 -85.8698 6.3237 5.2318 -3.6909

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