GENERAL INFO

Title: 000246031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.846154316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4751 0.7771 -1.1791 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6962 -101.8457 -98.2082 -2.6753 -6.7215 -6.3669

JOB |

Energies

Energy Value Units
SCF Done: -842.846118386 Eh
Zero-point correction 0.272619 Eh
Thermal correction to Energy 0.288494 Eh
Thermal correction to Enthalpy 0.289438 Eh
Thermal correction to Gibbs Free Energy 0.227511 Eh
Sum of electronic and zero-point Energies -842.573499 Eh
Sum of electronic and thermal Energies -842.557625 Eh
Sum of electronic and thermal Enthalpies -842.556680 Eh
Sum of electronic and thermal Free Energies -842.618607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 -0.2479 -1.4094 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6539 -105.9915 -94.5169 -4.5241 5.3332 3.4916

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