GENERAL INFO

Title: 000156299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -959.605115218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8030 2.3354 -2.4604 5.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9853 -129.0519 -106.8122 -5.0127 -1.1876 0.4062

JOB |

Energies

Energy Value Units
SCF Done: -959.604973311 Eh
Zero-point correction 0.348288 Eh
Thermal correction to Energy 0.367986 Eh
Thermal correction to Enthalpy 0.368930 Eh
Thermal correction to Gibbs Free Energy 0.302759 Eh
Sum of electronic and zero-point Energies -959.256685 Eh
Sum of electronic and thermal Energies -959.236987 Eh
Sum of electronic and thermal Enthalpies -959.236043 Eh
Sum of electronic and thermal Free Energies -959.302214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6530 -2.9914 1.9198 5.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7392 -128.2901 -107.7983 4.5835 1.7155 -4.5847

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