GENERAL INFO

Title: 000179280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -996.493739295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7736 1.0348 -3.8063 7.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1656 -111.8647 -128.9962 -2.1431 8.2174 -5.1476

JOB |

Energies

Energy Value Units
SCF Done: -996.493783951 Eh
Zero-point correction 0.327388 Eh
Thermal correction to Energy 0.348829 Eh
Thermal correction to Enthalpy 0.349773 Eh
Thermal correction to Gibbs Free Energy 0.278188 Eh
Sum of electronic and zero-point Energies -996.166396 Eh
Sum of electronic and thermal Energies -996.144955 Eh
Sum of electronic and thermal Enthalpies -996.144011 Eh
Sum of electronic and thermal Free Energies -996.215596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5272 3.0408 3.0981 7.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7801 -113.5210 -129.1839 8.6274 7.8762 0.2711

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