GENERAL INFO

Title: 000073988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -921.451531899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8869 -0.5214 -2.4296 2.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9175 -110.2435 -126.2489 2.2018 -1.9503 1.1857

JOB |

Energies

Energy Value Units
SCF Done: -921.451478034 Eh
Zero-point correction 0.327865 Eh
Thermal correction to Energy 0.347258 Eh
Thermal correction to Enthalpy 0.348202 Eh
Thermal correction to Gibbs Free Energy 0.278853 Eh
Sum of electronic and zero-point Energies -921.123613 Eh
Sum of electronic and thermal Energies -921.104220 Eh
Sum of electronic and thermal Enthalpies -921.103276 Eh
Sum of electronic and thermal Free Energies -921.172625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8928 1.3809 2.0631 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3908 -111.5615 -125.3802 -0.7297 2.4063 -4.4225

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