GENERAL INFO

Title: 000254387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O5
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: -963.294393437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2986 -0.7698 -1.0884 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0799 -125.3477 -107.7001 8.0176 -1.4286 -4.6720

JOB |

Energies

Energy Value Units
SCF Done: -963.294353494 Eh
Zero-point correction 0.411611 Eh
Thermal correction to Energy 0.437199 Eh
Thermal correction to Enthalpy 0.438143 Eh
Thermal correction to Gibbs Free Energy 0.349881 Eh
Sum of electronic and zero-point Energies -962.882742 Eh
Sum of electronic and thermal Energies -962.857155 Eh
Sum of electronic and thermal Enthalpies -962.856211 Eh
Sum of electronic and thermal Free Energies -962.944472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2185 -0.8206 -1.1428 1.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8243 -106.4343 -126.8991 2.7246 -7.5622 1.9097

Report data Creative Commons License
This HTML file Creative Commons License