GENERAL INFO

Title: 000135677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68767
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: -844.062174085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7359 1.5979 -3.7832 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1056 -103.1143 -114.4210 -10.6704 2.1472 -0.4255

JOB |

Energies

Energy Value Units
SCF Done: -844.062213581 Eh
Zero-point correction 0.289970 Eh
Thermal correction to Energy 0.309354 Eh
Thermal correction to Enthalpy 0.310298 Eh
Thermal correction to Gibbs Free Energy 0.240730 Eh
Sum of electronic and zero-point Energies -843.772243 Eh
Sum of electronic and thermal Energies -843.752860 Eh
Sum of electronic and thermal Enthalpies -843.751915 Eh
Sum of electronic and thermal Free Energies -843.821484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7081 -2.1348 -3.5141 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4564 -102.4381 -113.8555 -12.1975 0.4137 -1.9798

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