GENERAL INFO

Title: 000156523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -880.971067332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1440 2.5146 0.0858 3.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9417 -106.9674 -114.2896 14.3272 0.2144 -4.3965

JOB |

Energies

Energy Value Units
SCF Done: -880.971070824 Eh
Zero-point correction 0.275537 Eh
Thermal correction to Energy 0.292749 Eh
Thermal correction to Enthalpy 0.293693 Eh
Thermal correction to Gibbs Free Energy 0.231272 Eh
Sum of electronic and zero-point Energies -880.695534 Eh
Sum of electronic and thermal Energies -880.678322 Eh
Sum of electronic and thermal Enthalpies -880.677378 Eh
Sum of electronic and thermal Free Energies -880.739799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1409 -2.5158 -0.1195 3.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1357 -107.1778 -114.3804 -14.5468 -0.2686 -4.3279

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