GENERAL INFO

Title: 000241297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147037
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: -844.098937389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9246 0.7534 1.7748 2.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8124 -111.2400 -107.3305 -0.1871 -5.1850 -9.6467

JOB |

Energies

Energy Value Units
SCF Done: -844.098967513 Eh
Zero-point correction 0.294215 Eh
Thermal correction to Energy 0.312311 Eh
Thermal correction to Enthalpy 0.313255 Eh
Thermal correction to Gibbs Free Energy 0.241889 Eh
Sum of electronic and zero-point Energies -843.804753 Eh
Sum of electronic and thermal Energies -843.786657 Eh
Sum of electronic and thermal Enthalpies -843.785712 Eh
Sum of electronic and thermal Free Energies -843.857079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 -0.7655 1.8007 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1402 -110.2277 -107.9275 -1.7361 5.8746 9.1192

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