GENERAL INFO

Title: 000261543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.644482810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -1.4619 0.0133 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2603 -84.2020 -98.2990 0.1462 13.1617 -0.0627

JOB |

Energies

Energy Value Units
SCF Done: -765.644489859 Eh
Zero-point correction 0.234363 Eh
Thermal correction to Energy 0.251528 Eh
Thermal correction to Enthalpy 0.252472 Eh
Thermal correction to Gibbs Free Energy 0.189191 Eh
Sum of electronic and zero-point Energies -765.410127 Eh
Sum of electronic and thermal Energies -765.392962 Eh
Sum of electronic and thermal Enthalpies -765.392018 Eh
Sum of electronic and thermal Free Energies -765.455299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -1.4621 -0.0066 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0515 -84.1241 -101.5071 -0.0931 11.8477 0.0178

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