GENERAL INFO

Title: 000289880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183043
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: -842.889216618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3459 2.0112 -0.4388 2.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0159 -99.2883 -106.3884 2.9663 -10.4538 -8.3912

JOB |

Energies

Energy Value Units
SCF Done: -842.889117315 Eh
Zero-point correction 0.268921 Eh
Thermal correction to Energy 0.286862 Eh
Thermal correction to Enthalpy 0.287806 Eh
Thermal correction to Gibbs Free Energy 0.223056 Eh
Sum of electronic and zero-point Energies -842.620196 Eh
Sum of electronic and thermal Energies -842.602255 Eh
Sum of electronic and thermal Enthalpies -842.601311 Eh
Sum of electronic and thermal Free Energies -842.666061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1223 1.7408 -0.2600 2.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5303 -103.0952 -108.2436 7.8846 -12.4835 -3.0524

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