GENERAL INFO

Title: 000144656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 8
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: -1150.52234914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0366 2.2778 -1.7243 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3655 -116.9864 -121.8103 11.8502 -6.8750 1.3192

JOB |

Energies

Energy Value Units
SCF Done: -1150.52238110 Eh
Zero-point correction 0.420819 Eh
Thermal correction to Energy 0.446241 Eh
Thermal correction to Enthalpy 0.447185 Eh
Thermal correction to Gibbs Free Energy 0.360300 Eh
Sum of electronic and zero-point Energies -1150.101563 Eh
Sum of electronic and thermal Energies -1150.076140 Eh
Sum of electronic and thermal Enthalpies -1150.075196 Eh
Sum of electronic and thermal Free Energies -1150.162081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3780 -2.3226 1.6212 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6832 -120.8434 -121.5035 -12.6509 5.9958 2.2870

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