GENERAL INFO

Title: 000030195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20999
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: -924.025611581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3027 0.2781 1.2076 1.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5480 -100.4661 -128.2794 9.4213 -3.8169 1.0091

JOB |

Energies

Energy Value Units
SCF Done: -924.025550124 Eh
Zero-point correction 0.382640 Eh
Thermal correction to Energy 0.407203 Eh
Thermal correction to Enthalpy 0.408147 Eh
Thermal correction to Gibbs Free Energy 0.324555 Eh
Sum of electronic and zero-point Energies -923.642910 Eh
Sum of electronic and thermal Energies -923.618347 Eh
Sum of electronic and thermal Enthalpies -923.617403 Eh
Sum of electronic and thermal Free Energies -923.700995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2594 0.3162 -1.2081 1.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5467 -101.5844 -128.2585 -9.4206 -4.4357 -0.6550

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