GENERAL INFO

Title: 000230169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141035
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: -691.654205426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 -2.7999 -1.3400 3.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9700 -87.4133 -89.2816 -4.5820 -1.3281 -1.3484

JOB |

Energies

Energy Value Units
SCF Done: -691.654202840 Eh
Zero-point correction 0.255117 Eh
Thermal correction to Energy 0.270989 Eh
Thermal correction to Enthalpy 0.271934 Eh
Thermal correction to Gibbs Free Energy 0.208504 Eh
Sum of electronic and zero-point Energies -691.399086 Eh
Sum of electronic and thermal Energies -691.383213 Eh
Sum of electronic and thermal Enthalpies -691.382269 Eh
Sum of electronic and thermal Free Energies -691.445699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 -2.7715 1.3943 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6846 -87.4601 -89.4446 4.6788 -1.6770 1.4227

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