GENERAL INFO

Title: 000239105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144964
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: -920.222493609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7487 -0.1280 -3.0834 4.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5213 -114.8060 -110.5062 -3.9203 -11.4821 10.2053

JOB |

Energies

Energy Value Units
SCF Done: -920.222452145 Eh
Zero-point correction 0.304116 Eh
Thermal correction to Energy 0.323478 Eh
Thermal correction to Enthalpy 0.324422 Eh
Thermal correction to Gibbs Free Energy 0.256340 Eh
Sum of electronic and zero-point Energies -919.918337 Eh
Sum of electronic and thermal Energies -919.898974 Eh
Sum of electronic and thermal Enthalpies -919.898030 Eh
Sum of electronic and thermal Free Energies -919.966112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0387 -0.4589 2.6565 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8033 -112.1647 -115.7894 6.6595 -10.7612 -9.6478

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