GENERAL INFO

Title: 000190788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 5
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: -997.720220136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1494 5.6631 -3.4990 6.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3187 -127.4660 -119.6525 -7.9265 9.7872 8.9961

JOB |

Energies

Energy Value Units
SCF Done: -997.720294313 Eh
Zero-point correction 0.352605 Eh
Thermal correction to Energy 0.374209 Eh
Thermal correction to Enthalpy 0.375154 Eh
Thermal correction to Gibbs Free Energy 0.302758 Eh
Sum of electronic and zero-point Energies -997.367689 Eh
Sum of electronic and thermal Energies -997.346085 Eh
Sum of electronic and thermal Enthalpies -997.345141 Eh
Sum of electronic and thermal Free Energies -997.417536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4686 5.9547 2.9418 6.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6766 -129.6207 -119.9607 8.0290 9.1364 -9.5866

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