GENERAL INFO

Title: 000225857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134314
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: -691.653393598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9654 0.6961 0.2431 1.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0089 -91.1857 -89.8614 -5.6251 -2.8782 -0.6256

JOB |

Energies

Energy Value Units
SCF Done: -691.653415416 Eh
Zero-point correction 0.255127 Eh
Thermal correction to Energy 0.270831 Eh
Thermal correction to Enthalpy 0.271776 Eh
Thermal correction to Gibbs Free Energy 0.209642 Eh
Sum of electronic and zero-point Energies -691.398289 Eh
Sum of electronic and thermal Energies -691.382584 Eh
Sum of electronic and thermal Enthalpies -691.381640 Eh
Sum of electronic and thermal Free Energies -691.443773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9565 -0.4167 0.6209 1.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4975 -90.2451 -91.0376 4.4231 -4.5407 0.9658

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