GENERAL INFO

Title: 000096168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64525
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: -691.660829424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 4.0240 0.2364 4.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2167 -88.0472 -91.2695 -7.0206 -0.6479 0.2387

JOB |

Energies

Energy Value Units
SCF Done: -691.660844578 Eh
Zero-point correction 0.255149 Eh
Thermal correction to Energy 0.271033 Eh
Thermal correction to Enthalpy 0.271978 Eh
Thermal correction to Gibbs Free Energy 0.210210 Eh
Sum of electronic and zero-point Energies -691.405695 Eh
Sum of electronic and thermal Energies -691.389811 Eh
Sum of electronic and thermal Enthalpies -691.388867 Eh
Sum of electronic and thermal Free Energies -691.450635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5389 -4.0275 -0.0041 4.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9701 -88.8022 -91.2895 7.4646 0.0073 0.0605

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