GENERAL INFO

Title: 000297888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.359998507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8130 1.3169 -1.9925 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7238 -84.8785 -77.5356 0.8290 -5.1676 0.9757

JOB |

Energies

Energy Value Units
SCF Done: -614.360020578 Eh
Zero-point correction 0.222305 Eh
Thermal correction to Energy 0.234705 Eh
Thermal correction to Enthalpy 0.235650 Eh
Thermal correction to Gibbs Free Energy 0.184643 Eh
Sum of electronic and zero-point Energies -614.137716 Eh
Sum of electronic and thermal Energies -614.125315 Eh
Sum of electronic and thermal Enthalpies -614.124371 Eh
Sum of electronic and thermal Free Energies -614.175378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8342 1.0025 2.1393 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5764 -84.6728 -77.8871 -1.2550 -5.1378 -1.2984

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