GENERAL INFO

Title: 000221931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.058754500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5056 0.2777 -1.0373 1.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6629 -102.5669 -103.5154 8.3402 0.3331 5.0830

JOB |

Energies

Energy Value Units
SCF Done: -844.058793600 Eh
Zero-point correction 0.289243 Eh
Thermal correction to Energy 0.309313 Eh
Thermal correction to Enthalpy 0.310257 Eh
Thermal correction to Gibbs Free Energy 0.238053 Eh
Sum of electronic and zero-point Energies -843.769550 Eh
Sum of electronic and thermal Energies -843.749481 Eh
Sum of electronic and thermal Enthalpies -843.748536 Eh
Sum of electronic and thermal Free Energies -843.820740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4728 -0.8026 0.7364 1.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2270 -107.9334 -98.5503 -6.5422 -4.8353 2.5349

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