GENERAL INFO

Title: 000227194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O5
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: -887.136386874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0647 2.0595 -2.5011 5.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1251 -113.2091 -109.6560 -7.0482 -16.6241 -0.7315

JOB |

Energies

Energy Value Units
SCF Done: -887.136296504 Eh
Zero-point correction 0.400107 Eh
Thermal correction to Energy 0.423293 Eh
Thermal correction to Enthalpy 0.424237 Eh
Thermal correction to Gibbs Free Energy 0.343833 Eh
Sum of electronic and zero-point Energies -886.736189 Eh
Sum of electronic and thermal Energies -886.713004 Eh
Sum of electronic and thermal Enthalpies -886.712060 Eh
Sum of electronic and thermal Free Energies -886.792464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0576 1.6437 2.8020 5.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8872 -113.3285 -109.8099 9.6374 -15.5333 0.2606

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