GENERAL INFO

Title: 000251328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O5
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: -924.037561181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7540 -0.9255 -1.5904 3.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6517 -114.7279 -124.1234 -0.0376 8.1263 3.8102

JOB |

Energies

Energy Value Units
SCF Done: -924.037470350 Eh
Zero-point correction 0.384331 Eh
Thermal correction to Energy 0.407358 Eh
Thermal correction to Enthalpy 0.408302 Eh
Thermal correction to Gibbs Free Energy 0.326585 Eh
Sum of electronic and zero-point Energies -923.653139 Eh
Sum of electronic and thermal Energies -923.630113 Eh
Sum of electronic and thermal Enthalpies -923.629169 Eh
Sum of electronic and thermal Free Energies -923.710885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7539 0.7400 -1.6853 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8127 -115.5351 -123.5979 -0.5847 -8.1379 -4.6669

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