GENERAL INFO

Title: 000219364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.165949633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9049 -3.2973 -2.1928 4.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4063 -101.7593 -102.4145 7.1788 1.4873 1.7716

JOB |

Energies

Energy Value Units
SCF Done: -770.165995136 Eh
Zero-point correction 0.309985 Eh
Thermal correction to Energy 0.327673 Eh
Thermal correction to Enthalpy 0.328617 Eh
Thermal correction to Gibbs Free Energy 0.263869 Eh
Sum of electronic and zero-point Energies -769.856010 Eh
Sum of electronic and thermal Energies -769.838322 Eh
Sum of electronic and thermal Enthalpies -769.837378 Eh
Sum of electronic and thermal Free Energies -769.902127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0124 2.8494 2.7124 4.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7667 -103.2988 -102.2243 -6.2463 -2.8657 1.2544

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