GENERAL INFO

Title: 000241592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146382
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: -809.609558373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5461 -0.0004 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0318 -101.0578 -107.2893 -0.0012 -6.2621 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -809.609657625 Eh
Zero-point correction 0.356970 Eh
Thermal correction to Energy 0.375174 Eh
Thermal correction to Enthalpy 0.376118 Eh
Thermal correction to Gibbs Free Energy 0.310587 Eh
Sum of electronic and zero-point Energies -809.252688 Eh
Sum of electronic and thermal Energies -809.234484 Eh
Sum of electronic and thermal Enthalpies -809.233540 Eh
Sum of electronic and thermal Free Energies -809.299071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.5459 0.0002 2.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5459 -101.7461 -106.7723 0.0004 -6.4943 0.0007

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