GENERAL INFO

Title: 000154455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 5
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: -924.058516669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2040 -1.2887 2.6141 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7199 -110.9747 -121.6566 5.4436 -2.5327 7.7172

JOB |

Energies

Energy Value Units
SCF Done: -924.058540066 Eh
Zero-point correction 0.384530 Eh
Thermal correction to Energy 0.407137 Eh
Thermal correction to Enthalpy 0.408081 Eh
Thermal correction to Gibbs Free Energy 0.328817 Eh
Sum of electronic and zero-point Energies -923.674010 Eh
Sum of electronic and thermal Energies -923.651403 Eh
Sum of electronic and thermal Enthalpies -923.650459 Eh
Sum of electronic and thermal Free Energies -923.729724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5097 -1.3837 -2.2661 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1362 -110.0898 -123.2119 -3.9403 -1.4180 -8.3630

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