GENERAL INFO

Title: 000251318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.641091101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -1.7708 -1.3759 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8314 -104.0299 -100.8607 -2.1573 -2.2287 -6.6476

JOB |

Energies

Energy Value Units
SCF Done: -809.641124305 Eh
Zero-point correction 0.355066 Eh
Thermal correction to Energy 0.374834 Eh
Thermal correction to Enthalpy 0.375778 Eh
Thermal correction to Gibbs Free Energy 0.304904 Eh
Sum of electronic and zero-point Energies -809.286058 Eh
Sum of electronic and thermal Energies -809.266290 Eh
Sum of electronic and thermal Enthalpies -809.265346 Eh
Sum of electronic and thermal Free Energies -809.336221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4421 0.9306 -1.9919 2.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1791 -98.1543 -108.3363 0.2885 0.2918 5.7699

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