GENERAL INFO

Title: 000185442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 5
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: -920.362901033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6699 1.5471 0.3285 1.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2216 -109.8309 -114.2224 -0.4141 -5.3075 -4.1903

JOB |

Energies

Energy Value Units
SCF Done: -920.362937139 Eh
Zero-point correction 0.317865 Eh
Thermal correction to Energy 0.338913 Eh
Thermal correction to Enthalpy 0.339857 Eh
Thermal correction to Gibbs Free Energy 0.266281 Eh
Sum of electronic and zero-point Energies -920.045072 Eh
Sum of electronic and thermal Energies -920.024024 Eh
Sum of electronic and thermal Enthalpies -920.023080 Eh
Sum of electronic and thermal Free Energies -920.096656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5085 -1.6318 0.1714 1.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9963 -110.3610 -113.4424 1.3284 4.6066 5.2337

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