GENERAL INFO

Title: 000251834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O5
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: -884.799683198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7175 -0.0372 1.6581 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0710 -104.6036 -116.5135 -3.9375 -2.1609 2.3964

JOB |

Energies

Energy Value Units
SCF Done: -884.799696587 Eh
Zero-point correction 0.356568 Eh
Thermal correction to Energy 0.378168 Eh
Thermal correction to Enthalpy 0.379113 Eh
Thermal correction to Gibbs Free Energy 0.302643 Eh
Sum of electronic and zero-point Energies -884.443129 Eh
Sum of electronic and thermal Energies -884.421528 Eh
Sum of electronic and thermal Enthalpies -884.420584 Eh
Sum of electronic and thermal Free Energies -884.497053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7043 0.7504 -1.4854 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8024 -108.5517 -112.1610 1.6983 3.6042 5.6161

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