GENERAL INFO

Title: 000175553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -964.468257844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4766 -0.1525 0.5804 1.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4072 -135.0138 -124.1582 -17.3145 -11.8773 6.6371

JOB |

Energies

Energy Value Units
SCF Done: -964.468244432 Eh
Zero-point correction 0.434533 Eh
Thermal correction to Energy 0.460166 Eh
Thermal correction to Enthalpy 0.461110 Eh
Thermal correction to Gibbs Free Energy 0.374812 Eh
Sum of electronic and zero-point Energies -964.033712 Eh
Sum of electronic and thermal Energies -964.008079 Eh
Sum of electronic and thermal Enthalpies -964.007134 Eh
Sum of electronic and thermal Free Energies -964.093432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4785 -0.0941 -0.5871 1.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3941 -133.6064 -124.7728 18.2556 -10.8884 -7.3283

Report data Creative Commons License
This HTML file Creative Commons License