GENERAL INFO

Title: 000287624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184721
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: -765.618342325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6736 -2.8161 -0.9419 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3455 -92.8962 -97.4074 5.2305 -1.5837 2.8854

JOB |

Energies

Energy Value Units
SCF Done: -765.618351602 Eh
Zero-point correction 0.235941 Eh
Thermal correction to Energy 0.252289 Eh
Thermal correction to Enthalpy 0.253233 Eh
Thermal correction to Gibbs Free Energy 0.189800 Eh
Sum of electronic and zero-point Energies -765.382410 Eh
Sum of electronic and thermal Energies -765.366063 Eh
Sum of electronic and thermal Enthalpies -765.365118 Eh
Sum of electronic and thermal Free Energies -765.428551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4799 -2.9302 1.1086 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1953 -92.4178 -96.6021 -7.0853 -2.1633 -2.7908

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