GENERAL INFO

Title: 000102917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 4
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: -890.496803574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2684 -3.5278 0.4648 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3969 -135.3604 -115.8263 12.1337 -5.3292 11.1248

JOB |

Energies

Energy Value Units
SCF Done: -890.496829160 Eh
Zero-point correction 0.453393 Eh
Thermal correction to Energy 0.478433 Eh
Thermal correction to Enthalpy 0.479377 Eh
Thermal correction to Gibbs Free Energy 0.393591 Eh
Sum of electronic and zero-point Energies -890.043436 Eh
Sum of electronic and thermal Energies -890.018396 Eh
Sum of electronic and thermal Enthalpies -890.017452 Eh
Sum of electronic and thermal Free Energies -890.103238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3369 -3.4956 0.5136 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0705 -134.3357 -116.0890 12.3154 -5.5476 11.1619

Report data Creative Commons License
This HTML file Creative Commons License