GENERAL INFO

Title: 000288669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O8
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: -1150.52427705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 -2.9412 0.0749 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2687 -121.3995 -123.7475 0.0131 2.6590 -0.0456

JOB |

Energies

Energy Value Units
SCF Done: -1150.52456298 Eh
Zero-point correction 0.415998 Eh
Thermal correction to Energy 0.442780 Eh
Thermal correction to Enthalpy 0.443724 Eh
Thermal correction to Gibbs Free Energy 0.363572 Eh
Sum of electronic and zero-point Energies -1150.108565 Eh
Sum of electronic and thermal Energies -1150.081783 Eh
Sum of electronic and thermal Enthalpies -1150.080839 Eh
Sum of electronic and thermal Free Energies -1150.160991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -2.9435 0.0123 2.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6099 -121.1846 -124.4039 -0.0081 2.8801 -0.0101

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