GENERAL INFO

Title: 000144562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1221.99183843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0002 0.2994 0.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0507 -131.1312 -139.6626 -12.8092 -0.0109 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1221.99178061 Eh
Zero-point correction 0.341717 Eh
Thermal correction to Energy 0.366498 Eh
Thermal correction to Enthalpy 0.367442 Eh
Thermal correction to Gibbs Free Energy 0.283988 Eh
Sum of electronic and zero-point Energies -1221.650064 Eh
Sum of electronic and thermal Energies -1221.625282 Eh
Sum of electronic and thermal Enthalpies -1221.624338 Eh
Sum of electronic and thermal Free Energies -1221.707792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0001 -0.2996 0.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8235 -132.3598 -139.6115 12.0534 -0.0040 0.0044

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