GENERAL INFO

Title: 000230197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141009
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: -770.159332819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2595 -2.2168 1.2707 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6692 -102.2040 -102.8247 -2.0624 0.2596 1.2482

JOB |

Energies

Energy Value Units
SCF Done: -770.159295697 Eh
Zero-point correction 0.310321 Eh
Thermal correction to Energy 0.328559 Eh
Thermal correction to Enthalpy 0.329503 Eh
Thermal correction to Gibbs Free Energy 0.260157 Eh
Sum of electronic and zero-point Energies -769.848975 Eh
Sum of electronic and thermal Energies -769.830737 Eh
Sum of electronic and thermal Enthalpies -769.829792 Eh
Sum of electronic and thermal Free Energies -769.899138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3925 -1.7553 -1.7592 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1349 -102.4748 -103.7139 1.6061 -0.7105 -1.5630

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