GENERAL INFO

Title: 000231621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.219803249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2678 1.4292 0.0488 1.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4332 -96.6356 -120.4132 -10.8844 -3.6428 2.0989

JOB |

Energies

Energy Value Units
SCF Done: -920.219830162 Eh
Zero-point correction 0.305545 Eh
Thermal correction to Energy 0.324923 Eh
Thermal correction to Enthalpy 0.325867 Eh
Thermal correction to Gibbs Free Energy 0.255906 Eh
Sum of electronic and zero-point Energies -919.914285 Eh
Sum of electronic and thermal Energies -919.894907 Eh
Sum of electronic and thermal Enthalpies -919.893963 Eh
Sum of electronic and thermal Free Energies -919.963924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 1.4243 0.1504 1.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4889 -96.2899 -120.6632 11.0677 -1.7342 1.3912

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