GENERAL INFO

Title: 000036587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23728
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: -770.175180578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9503 1.0878 -0.0120 2.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5337 -114.0143 -98.2639 -5.7279 -0.1131 -0.0889

JOB |

Energies

Energy Value Units
SCF Done: -770.175134709 Eh
Zero-point correction 0.314902 Eh
Thermal correction to Energy 0.329006 Eh
Thermal correction to Enthalpy 0.329951 Eh
Thermal correction to Gibbs Free Energy 0.272605 Eh
Sum of electronic and zero-point Energies -769.860233 Eh
Sum of electronic and thermal Energies -769.846128 Eh
Sum of electronic and thermal Enthalpies -769.845184 Eh
Sum of electronic and thermal Free Energies -769.902530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9619 -1.0669 0.0188 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2569 -114.1569 -98.2637 5.5425 0.0801 -0.0100

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