GENERAL INFO

Title: 000237451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.259347580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0946 1.7969 1.0528 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0345 -98.9849 -109.6160 -17.9197 0.1291 -3.9215

JOB |

Energies

Energy Value Units
SCF Done: -845.259242814 Eh
Zero-point correction 0.316538 Eh
Thermal correction to Energy 0.335104 Eh
Thermal correction to Enthalpy 0.336048 Eh
Thermal correction to Gibbs Free Energy 0.266726 Eh
Sum of electronic and zero-point Energies -844.942704 Eh
Sum of electronic and thermal Energies -844.924139 Eh
Sum of electronic and thermal Enthalpies -844.923194 Eh
Sum of electronic and thermal Free Energies -844.992517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0064 1.9400 -0.8696 2.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9941 -98.5357 -108.7671 16.9966 1.8463 4.9104

Report data Creative Commons License
This HTML file Creative Commons License