GENERAL INFO

Title: 000268673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164244
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: -842.933431131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1900 0.2537 -1.2263 5.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9613 -91.9745 -104.0625 3.1740 0.1382 4.2958

JOB |

Energies

Energy Value Units
SCF Done: -842.933388124 Eh
Zero-point correction 0.270246 Eh
Thermal correction to Energy 0.288011 Eh
Thermal correction to Enthalpy 0.288955 Eh
Thermal correction to Gibbs Free Energy 0.223258 Eh
Sum of electronic and zero-point Energies -842.663142 Eh
Sum of electronic and thermal Energies -842.645377 Eh
Sum of electronic and thermal Enthalpies -842.644433 Eh
Sum of electronic and thermal Free Energies -842.710130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7607 -2.1702 -1.0607 5.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2614 -100.2169 -103.8158 12.5955 1.5084 4.2518

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