GENERAL INFO

Title: 000086572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58506
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: -923.957051419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 0.4700 1.2772 1.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8443 -107.0696 -114.8914 0.9049 2.6330 2.3890

JOB |

Energies

Energy Value Units
SCF Done: -923.956983708 Eh
Zero-point correction 0.390172 Eh
Thermal correction to Energy 0.409884 Eh
Thermal correction to Enthalpy 0.410828 Eh
Thermal correction to Gibbs Free Energy 0.342219 Eh
Sum of electronic and zero-point Energies -923.566811 Eh
Sum of electronic and thermal Energies -923.547100 Eh
Sum of electronic and thermal Enthalpies -923.546156 Eh
Sum of electronic and thermal Free Energies -923.614764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4149 0.6790 1.1789 1.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8255 -106.3637 -115.7894 1.3119 2.0131 1.2264

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