GENERAL INFO

Title: 000020396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14888
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: -691.636670080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6487 1.2116 -0.9059 2.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4946 -91.3938 -86.7524 -7.6995 0.0461 -2.9505

JOB |

Energies

Energy Value Units
SCF Done: -691.636677560 Eh
Zero-point correction 0.255638 Eh
Thermal correction to Energy 0.270455 Eh
Thermal correction to Enthalpy 0.271399 Eh
Thermal correction to Gibbs Free Energy 0.213625 Eh
Sum of electronic and zero-point Energies -691.381039 Eh
Sum of electronic and thermal Energies -691.366222 Eh
Sum of electronic and thermal Enthalpies -691.365278 Eh
Sum of electronic and thermal Free Energies -691.423052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8044 -0.7819 -1.0689 2.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7113 -90.9096 -85.5294 -7.1953 -0.9904 2.0981

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