GENERAL INFO

Title: 000227193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O4
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: -810.800112990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1693 -0.7860 1.5227 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0580 -105.2600 -107.0827 -0.7619 -0.7198 -5.4274

JOB |

Energies

Energy Value Units
SCF Done: -810.800114095 Eh
Zero-point correction 0.376540 Eh
Thermal correction to Energy 0.397478 Eh
Thermal correction to Enthalpy 0.398422 Eh
Thermal correction to Gibbs Free Energy 0.322012 Eh
Sum of electronic and zero-point Energies -810.423575 Eh
Sum of electronic and thermal Energies -810.402636 Eh
Sum of electronic and thermal Enthalpies -810.401692 Eh
Sum of electronic and thermal Free Energies -810.478102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1733 0.7143 1.5522 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4226 -105.3806 -106.8694 -1.6485 1.0465 5.4128

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