GENERAL INFO

Title: 000129215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 3
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: -770.129281269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1357 -0.9926 1.1237 1.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2802 -101.8560 -104.8853 -0.3894 5.3867 3.9513

JOB |

Energies

Energy Value Units
SCF Done: -770.129256921 Eh
Zero-point correction 0.310215 Eh
Thermal correction to Energy 0.328110 Eh
Thermal correction to Enthalpy 0.329054 Eh
Thermal correction to Gibbs Free Energy 0.262811 Eh
Sum of electronic and zero-point Energies -769.819042 Eh
Sum of electronic and thermal Energies -769.801147 Eh
Sum of electronic and thermal Enthalpies -769.800203 Eh
Sum of electronic and thermal Free Energies -769.866446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1473 1.1284 0.9853 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2549 -102.9625 -103.9058 -0.8992 -5.1444 -4.2393

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