GENERAL INFO

Title: 000186444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110409
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: -997.773879319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0690 1.8035 -2.1755 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4788 -128.6386 -124.0655 4.1742 1.7493 -9.7800

JOB |

Energies

Energy Value Units
SCF Done: -997.773829803 Eh
Zero-point correction 0.352027 Eh
Thermal correction to Energy 0.373955 Eh
Thermal correction to Enthalpy 0.374899 Eh
Thermal correction to Gibbs Free Energy 0.298933 Eh
Sum of electronic and zero-point Energies -997.421802 Eh
Sum of electronic and thermal Energies -997.399875 Eh
Sum of electronic and thermal Enthalpies -997.398931 Eh
Sum of electronic and thermal Free Energies -997.474897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3059 1.7722 1.9515 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7927 -129.3059 -125.3378 -2.8802 -0.2368 9.2764

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