GENERAL INFO

Title: 000119025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 4
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: -812.025029877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0003 -0.0011 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8002 -104.6439 -104.6500 -0.0021 -0.0072 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -812.025006930 Eh
Zero-point correction 0.392550 Eh
Thermal correction to Energy 0.415639 Eh
Thermal correction to Enthalpy 0.416584 Eh
Thermal correction to Gibbs Free Energy 0.340825 Eh
Sum of electronic and zero-point Energies -811.632457 Eh
Sum of electronic and thermal Energies -811.609368 Eh
Sum of electronic and thermal Enthalpies -811.608423 Eh
Sum of electronic and thermal Free Energies -811.684182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0007 0.0009 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8056 -104.6430 -104.6513 0.0010 -0.0016 -0.0003

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