GENERAL INFO

Title: 000008559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.127812392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 -0.5938 -2.6166 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6409 -87.5339 -114.4963 2.3560 5.4017 -2.2432

JOB |

Energies

Energy Value Units
SCF Done: -844.127796744 Eh
Zero-point correction 0.292128 Eh
Thermal correction to Energy 0.311517 Eh
Thermal correction to Enthalpy 0.312461 Eh
Thermal correction to Gibbs Free Energy 0.241285 Eh
Sum of electronic and zero-point Energies -843.835669 Eh
Sum of electronic and thermal Energies -843.816280 Eh
Sum of electronic and thermal Enthalpies -843.815336 Eh
Sum of electronic and thermal Free Energies -843.886511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9063 -0.4286 -2.4320 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6258 -87.2330 -113.9372 -1.3555 -7.1056 0.8721

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