GENERAL INFO

Title: 000261620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169042
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: -842.912289160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7060 -1.8453 -0.2252 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4756 -90.7772 -111.6600 6.1210 -4.3647 -1.8743

JOB |

Energies

Energy Value Units
SCF Done: -842.912296980 Eh
Zero-point correction 0.269341 Eh
Thermal correction to Energy 0.287213 Eh
Thermal correction to Enthalpy 0.288157 Eh
Thermal correction to Gibbs Free Energy 0.223202 Eh
Sum of electronic and zero-point Energies -842.642956 Eh
Sum of electronic and thermal Energies -842.625084 Eh
Sum of electronic and thermal Enthalpies -842.624140 Eh
Sum of electronic and thermal Free Energies -842.689095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7192 1.8229 -0.3366 1.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0077 -90.8851 -111.9808 6.4204 3.3197 0.6510

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