GENERAL INFO

Title: 000292220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -920.241380772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2621 -2.3240 1.5112 5.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7416 -133.0552 -110.7182 -3.7874 -0.4735 -2.0801

JOB |

Energies

Energy Value Units
SCF Done: -920.241431713 Eh
Zero-point correction 0.309326 Eh
Thermal correction to Energy 0.325510 Eh
Thermal correction to Enthalpy 0.326454 Eh
Thermal correction to Gibbs Free Energy 0.267130 Eh
Sum of electronic and zero-point Energies -919.932106 Eh
Sum of electronic and thermal Energies -919.915922 Eh
Sum of electronic and thermal Enthalpies -919.914978 Eh
Sum of electronic and thermal Free Energies -919.974301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5196 3.4252 -1.3167 5.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9004 -132.7069 -111.6460 0.2241 -0.1818 -5.6826

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