GENERAL INFO

Title: 000251315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.197877198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 -0.5925 -0.1449 0.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0247 -104.8608 -94.5709 -4.2475 -9.0863 7.8324

JOB |

Energies

Energy Value Units
SCF Done: -807.197882414 Eh
Zero-point correction 0.308156 Eh
Thermal correction to Energy 0.327328 Eh
Thermal correction to Enthalpy 0.328272 Eh
Thermal correction to Gibbs Free Energy 0.257897 Eh
Sum of electronic and zero-point Energies -806.889727 Eh
Sum of electronic and thermal Energies -806.870554 Eh
Sum of electronic and thermal Enthalpies -806.869610 Eh
Sum of electronic and thermal Free Energies -806.939985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 0.6049 0.2980 0.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7603 -95.3830 -106.1055 -6.9635 6.4208 -5.6021

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