GENERAL INFO

Title: 000243694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.60880857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3463 -2.0421 -3.0170 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7774 -135.6804 -136.4378 -1.1483 -3.7128 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -1035.60870530 Eh
Zero-point correction 0.346149 Eh
Thermal correction to Energy 0.367543 Eh
Thermal correction to Enthalpy 0.368487 Eh
Thermal correction to Gibbs Free Energy 0.291444 Eh
Sum of electronic and zero-point Energies -1035.262556 Eh
Sum of electronic and thermal Energies -1035.241163 Eh
Sum of electronic and thermal Enthalpies -1035.240219 Eh
Sum of electronic and thermal Free Energies -1035.317262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7511 2.5792 2.4848 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0733 -134.3187 -136.5473 6.8932 2.3726 -0.1649

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