GENERAL INFO

Title: 000230946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140474
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: -842.881283115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5049 2.2551 2.3171 3.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9824 -104.9239 -112.8764 -2.8910 -5.7790 -2.8310

JOB |

Energies

Energy Value Units
SCF Done: -842.881253200 Eh
Zero-point correction 0.270859 Eh
Thermal correction to Energy 0.288436 Eh
Thermal correction to Enthalpy 0.289380 Eh
Thermal correction to Gibbs Free Energy 0.220523 Eh
Sum of electronic and zero-point Energies -842.610394 Eh
Sum of electronic and thermal Energies -842.592817 Eh
Sum of electronic and thermal Enthalpies -842.591873 Eh
Sum of electronic and thermal Free Energies -842.660730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9825 -1.6616 2.6423 3.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8943 -103.9319 -109.6945 -0.6083 9.3071 0.4167

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