GENERAL INFO

Title: 000236692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154160
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: -844.106753709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5340 1.9804 -1.1233 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2584 -103.5959 -103.9249 19.3655 22.5711 -9.0744

JOB |

Energies

Energy Value Units
SCF Done: -844.106699829 Eh
Zero-point correction 0.290218 Eh
Thermal correction to Energy 0.309128 Eh
Thermal correction to Enthalpy 0.310072 Eh
Thermal correction to Gibbs Free Energy 0.236822 Eh
Sum of electronic and zero-point Energies -843.816482 Eh
Sum of electronic and thermal Energies -843.797572 Eh
Sum of electronic and thermal Enthalpies -843.796628 Eh
Sum of electronic and thermal Free Energies -843.869878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5075 2.0609 0.9817 2.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4959 -95.3102 -112.3738 -7.0262 28.9279 2.7208

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