GENERAL INFO

Title: 000112573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 6
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: -1072.91498748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5782 -1.3925 -3.1108 3.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5921 -125.0837 -132.4532 2.7637 -20.9927 -3.5035

JOB |

Energies

Energy Value Units
SCF Done: -1072.91498054 Eh
Zero-point correction 0.355130 Eh
Thermal correction to Energy 0.379696 Eh
Thermal correction to Enthalpy 0.380640 Eh
Thermal correction to Gibbs Free Energy 0.295713 Eh
Sum of electronic and zero-point Energies -1072.559851 Eh
Sum of electronic and thermal Energies -1072.535285 Eh
Sum of electronic and thermal Enthalpies -1072.534341 Eh
Sum of electronic and thermal Free Energies -1072.619268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4993 1.5208 3.0641 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1801 -125.8596 -132.4076 -1.9112 20.9433 -4.8124

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