GENERAL INFO

Title: 000055834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36899
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: -691.654684099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8842 3.3824 -4.5106 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8093 -100.6674 -91.0975 -8.2524 8.7585 -1.1525

JOB |

Energies

Energy Value Units
SCF Done: -691.654674337 Eh
Zero-point correction 0.254148 Eh
Thermal correction to Energy 0.269469 Eh
Thermal correction to Enthalpy 0.270413 Eh
Thermal correction to Gibbs Free Energy 0.210908 Eh
Sum of electronic and zero-point Energies -691.400527 Eh
Sum of electronic and thermal Energies -691.385205 Eh
Sum of electronic and thermal Enthalpies -691.384261 Eh
Sum of electronic and thermal Free Energies -691.443766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3943 -3.5768 4.5392 5.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9539 -101.5993 -92.5447 7.4204 -8.3330 -0.1973

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