GENERAL INFO

Title: 000269554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163563
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: -844.062083029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9834 1.6897 0.9000 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5571 -99.5183 -110.3248 -1.9118 -1.4837 1.6504

JOB |

Energies

Energy Value Units
SCF Done: -844.062045060 Eh
Zero-point correction 0.295086 Eh
Thermal correction to Energy 0.312044 Eh
Thermal correction to Enthalpy 0.312988 Eh
Thermal correction to Gibbs Free Energy 0.250817 Eh
Sum of electronic and zero-point Energies -843.766959 Eh
Sum of electronic and thermal Energies -843.750001 Eh
Sum of electronic and thermal Enthalpies -843.749057 Eh
Sum of electronic and thermal Free Energies -843.811228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0172 1.7548 -0.7212 2.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3619 -99.0057 -110.7971 2.2971 0.1433 -0.5155

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